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April 2019 issue
research communications
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Oxalate-bridged, centrosymmetric binuclear complexes of gadolinium(III) and dysprosium(III) with hexadentate bbpen2– (H2bbpen = N,N′-bis(2-hydroxybenzyl)-N,N′-bis(pyridin-2-ylmethyl)ethylenediamine) are isotypic and were synthesized for structural and magnetic susceptibility studies. The dimeric molecules of the complexes crystallize together with water and methanol molecules, with which they form a variety of weak and medium-strength hydrogen bonds.
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2-Methyl-3-[(2-methylphenyl)carbamoyl]phenyl acetate was synthesized, characterized by IR spectroscopy, and its crystal structure was determined from single-crystal data. In the crystal, molecules are linked by N—H⋯O hydrogen bonds. The two independent molecules in the asymmetric unit adopt different conformations.
CCDC reference: 1584572
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Each CrIII cation in the title compound is coordinated by the six N atoms from two 1,4,7-triazacyclononane (tacn) ligands, displaying a distorted octahedral environment. The crystal packing is stabilized by extensive hydrogen-bonding interactions involving the N—H groups of the tacn ligands, O—H groups or O atoms of the water molecules and Cl atoms of the [ZnCl4]2− anions.
CCDC reference: 1900397
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The crystal structures of sodium dirubidium citrate and sodium dirubidium citrate dihydrate have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Both structures contain Na chains and Rb layers, which link to form different three-dimensional frameworks.
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The synthesis and the crystal structure of a NiFe complex containing an azaphosphatrane ligand is discussed. The NiFe(TPAP)(CO)5 complex contains a pendant pyridine base in close proximity to the NiFe metal center.
CCDC reference: 1901532
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2-Oxo-1,3-thiazolidin-4-iminium cations interact with a chloride anion via N—H⋯Cl hydrogen bonds, forming a supramolecular chain. These supramolecular chains are further extended by weak C—H⋯Cl, C—H⋯O and C—O⋯π intermolecular interactions forming a 3D supramolecular network.
CCDC reference: 1901297
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The crystal structure of Sr(ClO4)2 is isotypic with its Ca homologue.
CCDC reference: 1901870
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The title molecular salt crystallized with four 2-(1H-indol-3-yl)ethanaminium cations and four acetate anions in the asymmetric unit, together with two water molecules of crystallization.
CCDC reference: 1579740
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Single crystals of tetraisobutybis(μ2-triphenylacetato-κO:κO′)dialuminium have been formed in the reaction between tris(tetrahydrofuran)tris(triphenylacetato)neodymium and triisobutylaluminium, Al(iBu)3, in hexane followed by low-temperature crystallization (243 K) from the reaction mixture.
CCDC reference: 1902149
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In the title diepoxyphenalene derivative, two dihydrofuran and two tetrahydrofuran rings, as well as one cyclohexane ring, are fused together with two methyl carboxylate groups in positions 2- and 3-. In the crystal, two pairs of C—H⋯O hydrogen bonds link the molecules to form inversion dimers, enclosing two (6) ring motifs.
CCDC reference: 1902671
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The dihedral angle between the 4-fluorophenyl ring and the 4-chlorophenyl ring is 56.13 (13)°. In the crystal, molecules are linked by C—H⋯Cl hydrogen bonds stacking in a column along the a axis. The crystal packing is further stabilized by face-to-face π–π stacking interactions between the centres of the similar aromatic rings of the adjacent molecules.
CCDC reference: 1882554
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The molecule of the compound adopts the phenol–imine tautomeric form. In the crystal, molecules are linked via pairs of bifurcated O—H⋯O hydrogen bonds between the phenol OH groups, forming inversion dimers with an (5) ring motif.
CCDC reference: 1892713
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The three-component title compound contains a molecule each of 2,2′-dithiodibenzoic acid (DTBA), 2-chlorobenzoic acid (2CBA) and dimethylformamide (DMF). The molecules are connected via O—H⋯O hydrogen bonds between DTBA and 2CBA molecules, and O—H⋯O hydrogen bonds between the second carboxylic acid of DTBA and the carbonyl group of the DMF molecule.
CCDC reference: 1903993
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The crystal structures of two 2-[(2-oxo-2H-chromen-4-yl)oxy]acetamide derivatives are described and the intermolecular contacts in the crystals analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.
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A new polymorph of acridine was obtained during a study of the polymorphism of that molecule. This structure was previously predicted in a computational search.
CCDC reference: 1869547
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In the crystals of 9-bromo-2,5-dimethyl-11,12-dihydro-5H-5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine (I) and 7-methoxy-5-methyl-2-(pyridin-4-yl)-11,12-dihydro-5H-5,11-methanobenzo[g] [1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine (II), N—H⋯N hydrogen bonds link the molecules to form inversion dimers in I and chains along the [010] direction in II.
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The crystal and molecular structures of (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile are reported and the weak non-covalent interactions present in the crystal structure have been investigated.
CCDC reference: 1903772
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The title compound has been synthesized by a Claisen–Schmidt reaction. The molecular structure is fully extended in the E,E configuration. C—H⋯π interactions have a dominant role among the intermolecular interactions.
CCDC reference: 1515960
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The title compound features an intramolecular hydrogen bond involving the acidic H atom bound to the cage C atom and an ortho-F atom of the heptafluorotolyl substituent.
CCDC reference: 1905663
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Two conformationally similar molecules comprise the asymmetric unit of the title compound. In the crystal, hydrazinyl-N—H⋯N(thiazolyl) and hydrazinyl-N—H⋯O(sulfonyl) hydrogen bonds assemble the molecules into an undulating supramolecular layer parallel to (010).
CCDC reference: 1905136
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The title compounds, two isomers of nitro trifluoromethyl benzoic acid, each contain a nitro functionality para to the carboxylic acid group, with the trifluoromethyl substituent ortho to the acid group in the 2-isomer and ortho to the nitro group in the 3-isomer. The regiochemistry with respect to the trifluoromethyl group results in steric interactions that rotate the carboxylic acid group or the nitro group out of the aromatic plane in the 2- and 3-isomer, respectively.