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July 2015 issue
research communications
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The title compound, has an E conformation about the C=N bond and the molecules is planar (r.m.s. deviation for all non-H atoms = 0.021 Å). In the crystal, the lattice water molecule (Ow) links the molecules via Ow—H⋯O, Ow—H⋯N and N—H⋯Ow hydrogen bonds, forming sheets lying parallel to (100).
CCDC reference: 1401825
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In the crystal of the title co-crystalline adduct, the 1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (TATD) and 4-chloro-3,5-dimethylphenol are linked by intermolecular O—H⋯N hydrogen bonds and C—H⋯π interactions.
CCDC reference: 1403518
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The title compound crystallized with two independent molecules (A and B) in the asymmetric unit. In the crystal, separate chains of A and B molecules, propagating along the b-axis direction, are formed via N—H⋯O, C—H⋯S and C—H⋯O hydrogen bonds
CCDC reference: 1402668
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In the title compounds, the planes of the two aromatic rings are inclined to one another by 7.60 (8) and76.19 (8)°. In the crystals of both compounds, molecules are linked via N—H⋯O hydrogen bonds, forming chains along [010].
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In this salt, two types of TMTTF units are present as TMTTF.+ radical cations which form one-dimensional stacks in which they are associated two by two, forming dimers with short S⋯S contacts. The S-camphSO3 anions also form stacks and are connected with each other via O—H⋯O hydrogen bonds. The columns of cations and anions are connected through C—H⋯O hydrogen bonds.
CCDC reference: 1403700
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Three closely related methylated hydrazine carbamates show different hydrogen-bonding patterns, although they all result in chains.
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The title compound has a disordered structure with two equally populated conformations of the amine fragment. A pair of weak C—H⋯O intermolecular interactions between the CH2 and SO2 groups gives a one-dimensional supramolecular structure running along the a-axis direction.
CCDC reference: 1403422
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The crystal structure of the title compound consists of an equal mixture of the cluster units Mo6Sei8Sea6 and Mo9Sei11Sea6 separated by deficient In+ and Sc3+ cations.
CCDC reference: 1404496
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In the title compound, the central pyrazole ring adopts a twisted conformation on the –CH—CH2– bond and its mean plane makes dihedral angles of 7.19 (12) and 71.13 (11)° with the attached thiophene and toluene rings, respectively. In the crystal, molecules are linked by N—H⋯S hydrogen bonds, forming chains propagating along [010].
CCDC reference: 1404788
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The title fused heterocycles arose from an unexpected intramolecular cyclization reaction. Each molecule features an intramolecular O—H⋯O hydrogen bond. In the crystal, chains mediated by C—H⋯O interactions arise.
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The structure of the title compound, consists of a tert-butylcalix[4]arene with a five-carbon bridge connecting two proximal phenolic O atoms, and with a bromopentoxy chain on one of the remaining phenolic O atoms.
CCDC reference: 1405207
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Between the tosylate anions and the octahedral complex cations consisting of FeII, four aqua and two N-bound 2-chloropyrazine ligands, weak O—H⋯O as well as π–π interactions play important roles in the molecular self-assembly, resulting in the formation of a three-dimensional structure.
CCDC reference: 1404715
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The NiII atom in the title compound, bonded to four N atoms of the azamacrocylic ligand and two N atoms of the thiocyanate ions, shows a slightly distorted octahedral coordination geometry. In the crystal, molecules are connected by hydrogen bonds, forming chains along the b-axis direction.
CCDC reference: 1405450
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The 1,10-phenanthrolinium cation and 3-hydroxy-2,4,6-trinitrophenolate anion are held together through an N—H⋯O hydrogen bond. In the crystal, cation–anion pairs are connected by C—H⋯O hydrogen bonds, forming a chain structure along [101]. Spectroscopic data also support the formation of a molecular salt. Sensitivity tests and thermal testing indicate that it is an insensitive high energy density material (IHEDM).
CCDC reference: 1050845
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Nonavanadoplatinate [PtIVV9O28]7−, which is the first heteropolyoxovanadate in the decavanadate framework, [V10O28]6−, has been investigated crystallographically. The title compound, Na9[H2PtIVV9O28][H3PtIVV9O28]·40H2O, was obtained by a hydrothermal reaction at pH = 2 and contains two different protonated heteropolyoxovanadates.
CCDC reference: 1405348
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In a new Ba–Zn dimeric coordination complex which has 2-methoxyethanol as well as triphenylacetate and chlorido ligands, the BaO8Cl and ZnO2Cl2 complex centres are separated by 3.9335 (1) Å and are connected through two carboxyl O,O1 bridges and one bridging chloride anion.
CCDC reference: 1405801
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The title compound is twisted in such a way that the almost planar [Car—C(=O)—N(H)—C(H2] and [C(H2)—C(=O)N(H)—N=C(H)—Car] segments are inclined to on another by 77.36 (8)°, while the benzene rings are inclined to one another by 89.69 (9)°. In the crystal, molecules are linked via pairs of N—H⋯O hydrogen bonds, forming inversion dimers which are linked by O—H⋯O hydrogen bonds, involving the crystal water molecule, forming chains propagating along the a-axis direction.
CCDC reference: 1405614
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High-precision structural parameters for Na2MoO4·2D2O and Na2WO4·2D2O are reported based on refinement of high-resolution time-of-flight neutron powder diffraction data. Complementary Raman spectra are also provided.
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The crystal structure of the title compound, previously reported as `Pd20Sn13' on basis of powder X-ray data, was redetermined on basis of single-crystal X-ray data, resulting in a model with higher precision and accuracy.
CCDC reference: 1406124
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Metronidazole (MET) reacts with HAuCl4·H2O to give metronidazolium tetrachloridoaurate(III), [H(MET)][AuCl4], in which the cation and anion are linked via an O—H⋯Cl hydrogen-bonding interaction.
CCDC reference: 1404845
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NaMg3(PO4)(HPO4)2 crystallizes in the alluaudite-type structure. Two types of [MgO6] octahedra, one [NaO10] polyhedron, one orthophosphate and one hydrogenphosphate tetrahedron form the structural set-up.
CCDC reference: 1406819
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4,4′-Diethynylbiphenyl crystallizes with four unique molecules in the asymmetric unit. The crystal structure is stabilized by weak C—H⋯π(ring) and C C—H⋯π(alkyne) contacts.
CCDC reference: 1406589
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The dihydropyrimidine ring in the title ester adopts a flattened envelope conformation. An intramolecular C—H⋯O hydrogen bond generates an S(6) ring. Molecules are linked via pairs of N—H⋯O hydrogen bonds, forming inversion dimers.
CCDC reference: 1407186
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The title compound is relatively planar with the benzene ring being only slightly twisted with respect to the mean plane of the 4H-chromene-4-one moiety (r.m.s. deviation = 0.0191 Å) by 10.53 (8)°. In the crystal, molecules are linked by pairs of O—H⋯O hydrogen bonds, forming inversion dimers with an (10) ring motif.
CCDC reference: 1406583
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Two dioxala-benzenacyclononaphanes differ principally by the presence of a pyrrolizine ring system in one and a pyrrolothiazole ring system in the other. In the crystal of the former, molecules are linked via C—H⋯N and C—H⋯O hydrogen bonds, forming sheets parallel to (10) while in the latter, molecules are linked via C—H⋯N, C—H⋯O and C—H⋯S hydrogen bonds, forming slabs parallel to (001).
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[Zn(HPO4)(L-met)]n is a rare example of a one-dimensional zincophosphate compound with a homochiral structure. Ladder-like chains of alternating ZnO4 and (HO)PO3 tetrahedra are bedecked on each side by zwitterionic L-methionine ligands, which interact with the inorganic framework via Zn—O coordination bonds.
CCDC reference: 1012270
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The title compound was obtained in crystalline form after preparative HPLC. Conformation of the proposed molecular structure was obtained by single-crystal X-ray analysis at 173 K. The molecules do not take advantage of the twofold axis provided as an available symmetry option by the Fdd2 space group. Instead, there are two molecules in the asymmetric unit, and both of them display a pseudo-trans conformation.
CCDC reference: 1406065
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The salt 3-amino-2H,4H-1,2,4-triazolium pyrazine-2-carboxylate was isolated by reacting 5-amino-1H-1,2,4-triazole-3-carboxylic acid and pyrazine-2,3-dicarboxylic acid in the presence of silver nitrate and 1-butyl-3-methylimidazolium bromide in ionothermal conditions.
CCDC reference: 1407396
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The title compound is an example of a `false conglomerate' with two molecules of opposite handedness in the asymmetric unit. Each molecule exists as a zwitterion, with proton transfer from the amino acid carboxylic acid group to the amine group. In the crystal, the components are linked by N—H⋯O and O—H⋯O hydrogen bonds, generating (100) sheets.
CCDC reference: 1406594
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In the crystal, weak Cu⋯Cl interactions between symmetry-related molecules create a dimerization with a chloride occupying the apical position of the square-pyramidal geometry typical of many copper(II) chloride hetero-scorpionate complexes.
CCDC reference: 1407833
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The crystal structures of two chlorocyanopyridines, namely 4-chloropyridine-2-carbonitrile and 6-chloropyridine-2-carbonitrile, exhibit unique intermolecular C—H⋯Nnitrile, C—H⋯Npyridine and offset face-to-face π-stacking interactions.
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In the crystal of this brominated and fluorinated 3-formylchromone derivative, molecules are linked through stacking interactions, C—H⋯O hydrogen bonds and short C⋯O contacts. Unsymmetrical halogen⋯halogen interactions between the bromine and fluorine atoms are also formed, giving a meandering two-dimensional network propagating in the (041) plane.
CCDC reference: 1407902
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A 1:1.4 molar equivalent of benzene-1,3,5-tricarboxylic acid cocrystallized with 4-hydroxypyridine yields the 4-hydroxypyridin-1-ium 3,5-dicarboxybenzoate salt.
CCDC reference: 1407819
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The asymmetric unit of the title compound contains two crystallographically independent molecules with the similar conformation, the piperidine rings in both molecules adopt a similar distorted chair conformation and have pseudo mirror planes passing through the N—O bond.
CCDC reference: 1408338
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[Mg(H2P2O6)(H2O)4] is the first alkaline earth hypodiphosphate to be structurally determined. It consists of (H2P2O6)2− anions that are bridged by Mg2+ cations into a chain structure. Water molecules complete the octahedral coordination sphere of the metal and built up a three-dimensional hydrogen-bonding network.
CCDC reference: 1408335
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The crystal structure of a nitroxide-substituted terpyridine molecule is presented and discussed.
CCDC reference: 1408457
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The characteristic structural feature of the title compound is the formation of cationic chains extending parallel to [001], with the Br− counter-anions located in between. Intermolecular N—H⋯O, N—H⋯Br, O—H⋯O and O—H⋯Br hydrogen bonds stabilize the structure.
CCDC reference: 1408767
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