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Acta Crystallographica Section E

Popularne recenzowane czasopismo Open Access

The asymmetric unit of the title molecular salt, C3H10N+·C12H9N4O7− [alternative name: trimethylammonium 5-(2,4-dinitrophenyl)-1,3-dimethyl barbiturate], contains one anion and two half-occupancy cations. The cations are disordered about inversion centres. The tetrahydropyrimidine ring is essentially planar [maximum deviation = 0.007 (2) Å] and forms a dihedral angle of 41.12 (6)° with the plane of the benzene ring. In the crystal, N—H...O hydrogen bonds link the cations to the anions.

http://scripts.iucr.org/cgi-bin/paper?lh5722 2014/10/01 - 18:09

In the cation of the title hydrated salt, C19H21N2O2S2+·I−·H2O, the benzothiazolium ring system is approximately planar [maximum deviation = 0.0251 (15) Å], and it makes a small dihedral angle of 1.16 (18)° with the plane of the thiophene ring. In the crystal, the cations, anions and crystalline water molecules are linked by classical O—H...O, O—H...I and weak C—H...O hydrogn bonds, forming a three-dimensional supramolecular network. π–π stacking is observed between parallel thiazole rings of adjacent cations [centroid–centroid distance = 3.5945 (16) Å].

http://scripts.iucr.org/cgi-bin/paper?xu5820 2014/10/01 - 18:09

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, molecules are linked by O—H...N hydrogen bonds involving the phenol –OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C—H...N hydrogen-bond interactions. Aromatic π–π stacking [centroid–centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.

http://scripts.iucr.org/cgi-bin/paper?ds2243 2014/10/01 - 18:09

The title compound, C5H6N4O, is approximately planar, with an angle of 11.04 (15)° between the planes of the pyrimidine ring and the non-H atoms of the carboximidamide unit. The molecule adopts an E configuration about the C=N double bond. In the crystal, adjacent molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(10) ring motif. The dimers are further linked via N—H...N and O—H...N hydrogen bonds into a sheet structure parallel to the ac plane. The crystal structure also features N—H...O and weak C—H...O hydrogen bonds and offset π–π stacking interactions between adjacent pyrimidine rings [centroid–centroid distance = 3.622 (1) Å].

http://scripts.iucr.org/cgi-bin/paper?sj5423 2014/10/01 - 18:09

In the title compound, C10H19N3S, the cyclohexyl group adopts a chair conformation and adopts a position approximately syn to the thione S atom. The CN2S thiourea moiety makes dihedral angle of 13.13 (10)° with the propan-2-ylideneamino group. An intramolecular N—H...N hydrogen bond is noted. In the crystal, inversion dimers linked by pairs of N—H...S hydrogen bonds generate R22(8) loops.

http://scripts.iucr.org/cgi-bin/paper?tk5341 2014/10/01 - 18:09

The title compound, C21H11ClF6N2O3, [systematic name: 1-[4-(5-chloro-α,α,α-trifluoro-p-tolyloxy)-2-fluorophenyl]-3-(2,6-difluorobenzoyl)urea], is a benzoylurea pesticide. The dihedral angles between the central fluorobenzene ring and the terminal difluorophenyl ring and chlorophenyl ring system are 62.15 (5) and 88.03 (5)°, respectively. In the crystal, N—H...O hydrogen bonds link adjacent molecules, forming R22(8) inversion dimers that pack into loop chains along the a-axis direction by short F...F contacts [2.729 (2) Å]. In addition, the chains are linked by weak C—H...π and π–π interactions [inter-centroid distances = 3.661 (2) and 3.535 (12) Å], resulting in a three-dimensional architecture.

http://scripts.iucr.org/cgi-bin/paper?su2781 2014/10/01 - 18:09

In the title compound, C33H23N4O3SCl·CHCl3, the thiazole ring adopts an envelope conformation with the N atom as the flap, and the pyrrolidine ring adopts a half-chair conformation. The thiazole ring mean plane makes a dihedral angle of 59.31 (1)° with the pyrrolidine ring mean plane, 71.67 (1)° with the chromene ring and 82.59 (1)° with the chlorobenzene ring. An intramolecular C—H...N hydrogen bond occurs. In the crystal, a second C—H...N hydrogen bond links the main and solvent molecules. The solvent chloroform molecule is disordered about two positions with an occupancy ratio of 0.508 (14):0.492 (14).

http://scripts.iucr.org/cgi-bin/paper?rn2127 2014/10/01 - 18:09

In the title molecule, C14H18ClN5O2S, the six atoms of the 1,6-dihydropyridazine ring are essentially coplanar (r.m.s. deviation = 0.008 Å), and the dihedral angle between this and the 1,3,4-thiadiazole ring is 62.06 (10)°. In the crystal, centrosymmetrically related molecules are linked by intermolecular C—H—O hydrogen bonding to form a supramolecular dimer. The terminal ethyl group is statistically disordered over two positions.

http://scripts.iucr.org/cgi-bin/paper?tk5340 2014/10/01 - 18:09

The title compound, C10H13Cl2FN2O2S2 [systematic name: N-dichlorofluoromethylthio-N′,N′-dimethyl-N-p-tolylsulfamide], is a well known fungicide. The dihedral angle between the mean plane of the dimethylamino group and that of the benzene ring is 32.3 (3)°. One Cl atom and one F atom of the dichlorofluoromethylthio group are disordered over two sets of sites with an occupancy ratio of 0.605 (9):0.395 (9). In the crystal structure, two C—H...Cl hydrogen bonds link adjacent molecules, forming dimers with R22(14) loops. C—H...O hydrogen bonds link pairs of dimers into chains along the b-axis direction. These chains are joined by an additional C—H...O contact, generating a sheet in the ab plane.

http://scripts.iucr.org/cgi-bin/paper?sj5426 2014/10/01 - 18:09

In the title compound, C26H20O3, the pyran ring has a distorted half-chair conformation and its mean plane is inclined to the naphthalene ring system, to which it is fused, by 10.79 (9)°. The dihedral angles between the napthalene unit and the benzene and phenyl rings are 54.39 (9) and 52.65 (12)°, respectively, while the benzene and phenyl rings are inclined to one another by 74.80 (14)°. There is a short C—H...O contact in the chromen-1-one unit. In the crystal, molecules are linked by two pairs of C—H...O hydrogen bonds, forming inversion dimers described by graph set motifs R22(8) and R22(10), giving rise to chains running parallel to (101). The chains are linked via C—H...π interactions, forming sheets lying parallel to (010).

http://scripts.iucr.org/cgi-bin/paper?su2785 2014/10/01 - 18:09

The title compound, C18H17BrO2, is a key intermediate in the synthesis of lomitapide mesylate, a microsomal triglyceride transfer protein inhibitor. Its asymmetric unit contains two independent molecules with slightly different conformations; the mean planes of the 4-bromobutyl and carboxylate groups in the two molecules form dihedral angles of 24.54 (12) and 17.10 (18)°. In the crystal, carboxylate groups are involved in O—H...O hydrogen bonding, which leads to the formation of two crystallographically independent centrosymmetric dimers. Weak intermolecular C—H...O interactions further link these dimers into layers parallel to the bc plane.

http://scripts.iucr.org/cgi-bin/paper?cv5469 2014/10/01 - 18:09

In the title compound, C27H19N3O, the dihedral angles between the plane of the pyridine ring and those of the indole (r.m.s. deviation = 0.018 Å), phenyl and methoxybenzene substituents are 33.60 (6), 25.28 (7) and 49.31 (7)°, respectively. The N atom of the carbonitrile group is significantly displaced [0.288 (2) Å] from the plane of the pyridine ring, perhaps due to steric crowding. In the crystal, inversion dimers linked by pairs of N—H...Nn (n = nitrile) hydrogen bonds generate R22(16) loops. Aromatic π–π stacking [centroid–centroid separation = 3.6906 (7) Å] and very weak C—H...π interactions are also observed".

http://scripts.iucr.org/cgi-bin/paper?hb7280 2014/10/01 - 18:09

In the title compound, C15H20BrNO2, there are two independent molecules (A and B) comprising the asymmetric unit and these adopt very similar conformations. In A, the dihedral angle between the CO2 and MeC=CMe2 groups is 80.7 (3)°, and these make dihedral angles of 3.5 (3) and 84.09 (16)°, respectively, with the bromobenzene ring. The equivalent dihedral angles for molecule B are 78.4 (3), 2.1 (3) and 78.37 (12)°, respectively. The most prominent interactions in the crystal packing are amine-N—H...O(carbonyl) hydrogen bonds between the two independent molecules, resulting in non-centrosymmetric ten-membered {...OC2NH}2 synthons. Statistical disorder is noted for each of the terminal methyl groups of the ethyl residues.

http://scripts.iucr.org/cgi-bin/paper?hg5408 2014/10/01 - 18:09

In the title compound, C23H18BrN3OS·0.5H2O, the bromophenyl, phenyl and phenol rings make dihedral angles of 46.5 (1), 66.78 (8) and 15.4 (2)°, respectively, with the mean squares plane of the thiazolidene ring. In the crystal, the lattice water molecule is hydrogen bonded to the phenol group and makes a weaker O—H...N connection to an inversion-related molecule, forming a ring while weak pairwise C—H...S interactions involving inversion-related molecules form a second ring. Both these motifs result in the formation of two-dimensional networks lying parallel to (10-1).

http://scripts.iucr.org/cgi-bin/paper?qm2108 2014/10/01 - 18:09

The title compound (trivial name moexipril hydrochloride) crystallizes as the acetonitrile monosolvate, C27H35N2O7+·Cl−·C2H3N, with the salt comprising a U-shaped cation and a chloride anion. The conformation of the cation is stabilized by a weak intramolecular N+—H...O hydrogen bond and the tetrahydropyridine ring adopts a boat conformation. The dihedral angle between the planes of the benzene rings is 85.6 (1)°. In the crystal, the cations and anions form tight ionic pairs by strong intermolecular O—H...Cl hydrogen bonds. C—H...Cl and C—H...N hydrogen bonds link these ionic pairs and the acetonitrile solvate molecules into puckered layers parallel to (100).

http://scripts.iucr.org/cgi-bin/paper?kq2014 2014/10/01 - 18:09

The title compound, C20H23N3O6,CH3OH was synthesized by [3 + 2] cycloaddition of (Z)-2,3-bis(3,4,5-trimethoxyphenyl)acrylonitrile with sodium azide and ammonium chloride in DMF/water. The central nitrogen of the triazole ring is protonated. The dihedral angles between the triazole ring and the 3,4,5-trimethoxyphenyl ring planes are 34.31 (4) and 45.03 (5)°, while that between the 3,4,5-trimethoxyphenyl rings is 51.87 (5)°. In the crystal, the molecules, along with two methanol solvent molecules are linked into an R44(10) centrosymmetric dimer by N—H...O and O—H...N hydrogen bonds.

http://scripts.iucr.org/cgi-bin/paper?sj5427 2014/10/01 - 18:09

In an attempt to brominate 1,4-dipropoxy-9,10-anthraquinone, a mixture of products, including the title compound, C14H7BrO4, was obtained. The molecule is essentially planar (r.m.s. deviation = 0.029 Å) and two intramolecular O—H...O hydrogen bonds occur. In the crystal, the molecules are linked by weak C—H...O hydrogen bonds, Br...O contacts [3.240 (5) Å], and π–π stacking interactions [shortest centroid–centroid separation = 3.562 (4) Å], generating a three-dimensional network.

http://scripts.iucr.org/cgi-bin/paper?hb7282 2014/10/01 - 18:09

In the title compound, C15H13N3O, the pyrrolyl and phenyl rings make dihedral angles of 58.99 (5) and 34.95 (5)°, respectively, with the central pyrazole ring. In the crystal, weak, pairwise C—H...O interactions across centers of symmetry form dimers, which are further associated into corrugated sheets running approximately parallel to (100) via weak C—H...N interactions.

http://scripts.iucr.org/cgi-bin/paper?sj5428 2014/10/01 - 18:09

In the crystal structure of the title compound, C28H36I2S3, a terthiophene monomer, the central thiophene unit is arranged anti-coplanar to the two outer thiophene rings. There are two crystallographically independent molecules in the asymmetric unit, which show different conformations. In one molecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second molecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two molecules.

http://scripts.iucr.org/cgi-bin/paper?bt6994 2014/10/01 - 18:09

An erroneous claim in the paper by Royappa et al. [Acta Cryst. (2013), E69, m126] is corrected and a reference added for a previously published report of a closely related structure.

http://scripts.iucr.org/cgi-bin/paper?lh9575 2014/10/01 - 18:09

In the title compound poly[aquabis(μ-nitrato-κ4O,O′:O,O′′)tetrakis(nitrato-κ2O,O′){μ4-tetraethyl [(ethane-1,2-diyl)bis(azanediyl)bis(2-oxoethane-2,1-diyl)]diphosphonate-κ2O,O′}disamarium(III)], [Sm2(NO3)6(C14H30N2O8P2)(H2O)]n, a 12-coordinate SmIII and a nine-coordinate SmIII cation are alternately linked via shared bis-bidentate nitrate anions into a corrugated chain extending parallel to the a axis. The nine-coordinate SmIII atom of this chain is also chelated by a bidentate, yet flexible, carbamoylmethylphoshine oxide (CMPO) ligand and bears one water molecule. This water molecule is hydrogen bonded to nitrate groups bonded to the 12-coordinate SmIII cation. The CMPO ligand, which lies about an inversion center, links neighboring chains along the c axis, forming sheets parallel to the ac plane. Hydrogen bonds between the amide NH group and metal-bound nitrate anions are also present in these sheets. The sheets are packed along the b axis through only van der Waals interactions.

http://scripts.iucr.org/cgi-bin/paper?wm5049 2014/09/27 - 17:14

The title compound, C23H20N2O6S, crystallizes as a racemate in the space group P-1, with an overall L- or J-shape to each molecule. Centrosymmetric pairs of molecules are tandem hydrogen bonded between the hydroperoxy H atom and carbonyl O atom. A different centrosymmetric pairing has stacked S-tolyl rings, and a third pairing is L,J-interlocked by the short leg. Except for stacked tolyl pairs, neighboring π-systems are much closer to orthogonal than coaxial. The title compound is the first example of a hydroperoxide obtained from the autoxidation of a Diels–Alder adduct of a 2-vinylpyrrole.

http://scripts.iucr.org/cgi-bin/paper?hb7256 2014/09/27 - 17:14

The structure of catena-poly[[potassium-tri-μ-dimethylacetamide-κ6O:O] iodide], {[K(C4H9NO)3]I}n, at 120 K has trigonal (P-3) symmetry. The structure adopts a linear chain motif parallel to the crystallographic c axis. Two crystallographically independent K+ cations are present in the asymmetric unit located on threefold rotoinversion axes at [0, 0, 0] and [0, 0, 1/2] and are bridged by the O atoms of the acetamide moiety. This is an example of a rare μ2-bridging mode for dimethylacetamide O atoms. The iodide counter-ion resides on a threefold rotation axis in the channel formed by the [K(C4H9NO)]+ chains.

http://scripts.iucr.org/cgi-bin/paper?zl2601 2014/09/27 - 17:14

In the title compounds, C27H28N2O3, (I), and C28H30N2O3, (II), the conformation about the C=N bond is E. The piperidine rings adopt chair conformations with the attached phenyl rings almost normal to their mean planes, the dihedral angles being 85.82 (8) and 85.84 (7)° in (I), and 87.98 (12) and 86.42 (13)° in (II). The phenyl rings are inclined to one another by 52.87 (8)° in (I) and by 60.51 (14)° in (II). The main difference in the conformation of the two compounds is the angle of inclination of the phenoxycarbonyl ring to the piperidine ring mean plane. In (I), these two planes are almost coplanar, with a dihedral angle of 2.05 (8)°, while in (II), this angle is 45.24 (13)°. In the crystal of (I), molecules are linked by C—H...O hydrogen bonds, forming inversion dimers with R22(14) loops. The dimers are linked via C—H...π interactions forming a three-dimensional network. In the crystal of (II), there are no significant intermolecular interactions present.

http://scripts.iucr.org/cgi-bin/paper?su2763 2014/09/27 - 17:14

The title salts, C8H13N4+·Cl−, (I), and C8H13N4+·NO3−, (II), contain linked pyridinium–piperazine heterocycles. In both salts, the piperazine ring adopts a chair conformation with protonation at the N atom not linked to the other ring. In the crystal of (I), weak N—H...Cl interactions are observed, leading to zigzag chains along [100]. In the crystal of (II), both H atoms on the NH2+ group form bifurcated N—H...(O,O) hydrogen bonds. Weak C—H...O interactions are also observed. These bonds collectively link the components into infinite chains along [100].

http://scripts.iucr.org/cgi-bin/paper?hb7279 2014/09/27 - 17:14

The title compound, [Cu(C3H6NO2)2]n, is a bis-complex of the anion of sarcosine (N-methylglycine). The asymmetric unit consists of a copper(II) ion, located on a center of inversion, and one molecule of the uninegative sarcosinate anion. The copper(II) ion exhibits a typical Jahn–Teller distorted [4 + 2] coordination geometry. The four shorter equatorial bonds are to the nitrogen and carboxylate O atoms of two sarcosinate anions, and the longer axial bonds are to carboxylate O atoms of neighboring complexes. The overall structure is made up from two chains formed by these longer axial Cu—O bonds, one extending parallel to [011] and the other parallel to [0-11]. Each one-dimensional array is connected by the equatorial bridging moieties to the chains on either side, creating an extended two-dimensional framework parallel to (100). There is a single intermolecular hydrogen-bonding interaction within the sheets between the amino NH group and an O atom of an adjacent molecule.

http://scripts.iucr.org/cgi-bin/paper?wm5056 2014/09/27 - 17:14

The asymmetric unit of the title compound, [Mn(C13H15N4O)2]NO3·CH3OH, contains two independent complex cations, in each of which the MnIII ion is located on an inversion centre. The MnIII ion is coordinated by four N and two O atoms from two 1,3-bis{[(1H-pyrrol-2-yl)methylidene]amino}propan-2-olate ligands, resulting in a distorted octahedral geometry. The average Mn—ligand bond lengths in the two complex molecules are 2.074 and 2.079 Å. In the crystal, intermolecular N—H...O hydrogen bonds between the pyrrole group of the ligand and the non-coordinating nitrate ion give rise to a chain structure along [10-1]. The methanol solvent molecule and the nitrate ion are connected by an O—H...O hydrogen bond.

http://scripts.iucr.org/cgi-bin/paper?is5374 2014/09/27 - 17:14

The title compound, C20H18N6O5·0.5C3H7NO, crystallized as a dimethylformamide (DMF) solvate. In the main molecule, the dihedral angle between the pyridodipyrimidine fused-ring system and the benzamide substituent is 82.26 (11)°. In the crystal, the benzamide molecules are linked by N—H...O hydrogen bonds to generate tetramers with an approximate square-prismatic shape, which appears to correlate with the tetragonal crystal symmetry. The DMF molecule is disordered about a crystallographic twofold axis and accepts a C—H...O interaction from the benzamide molecule.

http://scripts.iucr.org/cgi-bin/paper?hb7283 2014/09/27 - 17:14

The title compounds, [Mo(C5H5)(P(CH3)2(C6H5))(CO)2(COCH3)], (1), and [Mo(C5H5)(P(C2H5)(C6H5)2))(CO)2(COCH3)], (2), have been prepared by phosphine-induced migratory insertion from [Mo(C5H5)(CO)3(CH3)]. Both complex molecules exhibit a four-legged piano-stool geometry with trans-disposed carbonyl ligands along with Mo—P bond lengths and C—Mo—P angles that reflect the relative steric pressure of the respective phosphine ligand. The structure of compound (1) exhibits a layered arrangement parallel to (100). Within the layers molecules are linked into chains along [001] by non-classical C—H...O interactions between the acetyl ligand of one molecule and the phenyl and methyl phosphine substituents of another. In the structure of complex (2), a chain motif of centrosymmetrical dimers is found along [010] through C—H...O interactions.

http://scripts.iucr.org/cgi-bin/paper?wm5058 2014/09/27 - 17:14

The title salt, 2C7H4NO4+·2C7H11N2−·3H2O, crystallized with two anions and two cations in the asymmetric unit, together with three water molecules. Both 4-dimethylaminopyridinium cations are protonated at their pyridine N atoms with the plane of the N(CH3)2 hetero atoms inclined to the pyridine ring by 4.5 (2) and 1.4 (2)°. In the 2-nitrobenzoate anions, the carboxyl and nitro groups are inclined to their respective benzene rings by 77.1 (3) and 20.0 (3)°, and 75.8 (2) and 20.9 (3)°. In the crystal, the anions are linked via O—H...O hydrogen bonds involving the water molecules, forming chains along [100]. The cations are linked to these chains by N—H...O hydrogen bonds. The chains are linked via C—H...O hydrogen bonds and C—H...π and π–π interactions [inter-centroid distances range from 3.617 (1) to 3.851 (1) Å], forming a three-dimensional structure.

http://scripts.iucr.org/cgi-bin/paper?su2777 2014/09/27 - 17:14

The title compound, C11H12N6O2, a π-conjugated triazene, crystallized with two independent molecules (A and B) in the asymmetric unit. Both molecules have an E conformation about the –N=N– bond and have slightly twisted overall conformations. In molecule A, the imidazole ring is inclined to the benzene ring by 8.12 (4)°, while in molecule B the two rings are inclined to one another by 7.73 (4)°. In the crystal, the independent molecules are linked to each other by C—H...O hydrogen bonds, forming –A–A–A– and –B–B–B– chains along [100]. The chains are linked by C—H...O and C—H...N hydrogen bonds, forming sheets lying parallel to (001). The sheets are linked by further C—H...N hydrogen bonds and π–π interactions [centroid–centroid distance = 3.5243 (5) Å; involving the imidazole ring of molecule A and the benzene ring of molecule B], forming a three-dimensional framework structure.

http://scripts.iucr.org/cgi-bin/paper?su2778 2014/09/27 - 17:14

In the title hydrated salt, C4H12NO3+·C22H25O4−·H2O, seratrodast [systematic name: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid] crystallized with trometamol [systematic name: 2-amino-2-(hydroxyméthyl)propane-1,3-diol] to form a monohydrated salt form of seratrodast. The carboxylic acid group of seratrodast has transferred its proton to the amino N atom of trometamol. In the crystal, the trometamol cations are linked to the water molecules and to each other by N—H...O and O—H...O hydrogen bonds forming sheets parallel to (100). The seratrodast anions are linked to both sides of these sheets by O—H...O and C—H...O hydrogen bonds, forming a three-layer two-dimensional structure. After forming the title salt, the solubility of seratrodast was found to be greatly improved.

http://scripts.iucr.org/cgi-bin/paper?su2780 2014/09/27 - 17:14

In the title molecule, C12H17NO2, the amide NH2 group is oriented toward the pentyloxy substituent and an intramolecular N—H...O hydrogen bond is formed with the pentyloxy O atom. The benzene ring forms dihedral angles of 2.93 (2) and 5.60 (2)° with the amide group and the pentyloxy group mean planes, respectively. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with their molecular planes parallel, but at an offset of 0.45 (1) Å to each other. These dimers are ordered into two types of symmetry-related columns extended along the a axis, with the mean plane of one set of dimers in a column approximately parallel to (121) and the other in a column approximately parallel to (1-21). The two planes form a dihedral angle of 85.31 (2)°, and are linked via C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional framework structure.

http://scripts.iucr.org/cgi-bin/paper?su2779 2014/09/27 - 17:14

In the title salt, (C2H10N2)3[Pr2(SO4)6]·6H2O, the PrIII cation is surrounded ninefold by five sulfate groups (two monodentate and three chelating) and by one water molecule [range of Pr—O bond lengths 2.383 (3) to 2.582 (3) Å]. The [Pr(SO4)5(H2O)] groups are arranged in sheets parallel to (010). Two crystal water molecules and two ethylenediammonium cations (one with point group symmetry -1) connect the sheets via O—H...O and N—H...O hydrogen bonds from weak up to medium strength into a three-dimensional framework structure.

http://scripts.iucr.org/cgi-bin/paper?wm5057 2014/09/27 - 17:14

The molecular structure of the title compound, [Fe(C13H7F6)(C9H6BrS)], consists of a ferrocene backbone with a bis(trifluoromethyl)phenyl group at one cyclopentadienyl ring and a thiophene heterocycle at the other cyclopentadienyl ring. The latter is disordered over two sets of sites in a 0.6:0.4 ratio. In the crystal structure, intramolecular π–π interactions between the thienyl and the phenyl substituent [centroid–centroid distance 3.695 (4) Å] and additional weak T-shaped π–π interactions between the thienyl and the phenyl-substituted cyclopentadienyl ring [4.688 (6) Å] consolidate the crystal packing.

http://scripts.iucr.org/cgi-bin/paper?wm5048 2014/09/27 - 17:14

The title compound, C48H36MnN5, is a manganese(V) complex with the transition metal in a square-pyramidal coordination geometry and a nitride as the axial ligand. The complex resides on a crystallographic inversion center and only one half of it is symmetry independent. The MnV atom and the nitride N atom are equally disordered across the inversion center. The Mn[triple-bond]N distance is 1.516 (4) Å. The MnV atom is displaced from the plane defined by the four equatorial nitrogen atoms toward the nitride ligand by 0.3162 (6) Å.

http://scripts.iucr.org/cgi-bin/paper?zl2598 2014/09/27 - 17:14

The title pentacycloundecane cage derivative, C13H14OS2, was identified during a thioketalization reaction. The reaction selectively gave the title compound and the product corresponding to bis-ketal was not formed. The title compound exhibits unusual Csp3—Csp3 single bond lengths ranging from 1.495 (3) to 1.581 (2) and strained bond angles as small as 89.29 (12) and as large as 115.11 (11)°.

http://scripts.iucr.org/cgi-bin/paper?gw2148 2014/09/27 - 17:14

In the title compound, C18H17FO3S, the dihedral angle between the plane of the benzofuran ring [r.m.s. deviation = 0.006 (1) Å] and that of the 4-fluorophenyl ring [r.m.s. deviation = 0.004 (1) Å] is 82.45 (4)°. In the crystal, molecules are linked via three different pairs of C—H...O hydrogen bonds, forming chains along [001] and enclosing two R22(10) and one R22(12) ring motifs. The chains are further linked by π–π interactions [inter-centroid distance = 3.566 (1) Å] between the furan rings of inversion-related molecules, forming a two-dimensional network lying parallel to (100).

http://scripts.iucr.org/cgi-bin/paper?zp2015 2014/09/27 - 17:14

The asymmetric unit of the title complex, [Ni(C14H11FNO)2], contains one-half of the molecule with the NiII cation lying on an inversion centre coordinated by a bidentate Schiff base anion. The cationic NiII center is in a distorted square-planar coordination environment chelated by the imine N and phenolate O donor atoms of the two Schiff base ligands. The N and O donor atoms of the two ligands are mutually trans with Ni—N and Ni—O bond lengths of 1.9242 (10) and 1.8336 (9) Å, respectively. The fluorophenyl ring is almost orthogonal to the coordination plane and makes a dihedral angle of 82.98 (7)° with the phenolate ring. In the crystal, molecules are linked into screw chains by weak C—H...F hydrogen bonds. Additional C—H...π contacts arrange the molecules into sheets parallel to the ac plane.

http://scripts.iucr.org/cgi-bin/paper?sj5425 2014/09/27 - 17:14

The title molecular salt, C5H7N2+·C12H8ClN4O7−·0.5H2O, crystallizes as a hemihydrate. The two rings in the barbiturate anion are not coplanar but make a dihedral angle of 43.17 (16)°. The two nitro groups deviate from the ring to which they are attached; the nitro group ortho with respect to the ring junction is more deviated [39.3 (4)°] than that in the para position [4.2 (5)°], probably to overcome steric hindrance. As a result of this, the latter nitro group is more involved in delocalizing the negative charge of the anion than the former nitro group. In the crystal, the cations and anions are linked via N—H...O hydrogen bonds forming zigzag chains along [10-1]. The chains are linked by O—H...O and C—H...O hydrogen bonds, forming slabs lying parallel to (10-1). Further C—H...O hydrogen bonds link the slabs, forming a three-dimensional structure.

http://scripts.iucr.org/cgi-bin/paper?su2786 2014/09/27 - 17:14