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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

April 2019 issue

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Cover illustration: A new acrylonitrile derivative, namely (Z)-3-(4-chloro­phen­yl)-2-phenyl­acrylo­nitrile, has been synthesized and characterized in the solid state in the framework of a research project that focuses on the optical properties of this class of materials, as well as on their versatility as building blocks in supramolecular assemblies. The crystal structure of the title compound is mainly directed by weak halogen and hydrogen bonds, along with C-H...[pi] interactions; the resulting packing has been studied in detail through Hirshfeld surface analysis, while lattice and intermolecular interaction energies have been determined using the PIXEL method. This has allowed the contributions of electrostatic forces, polarization, dispersion and exchange-repulsion to the total energy of the system to be identified and quantified, and their role in the stabilization of the overall crystal structure to be investigated. See: Udayakumar, Cerón, Ceballos, Percino & Thamotharan [Acta Cryst. (2019). E75, 499-505].

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.

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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.

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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.

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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.


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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.

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Single crystals of tetra­isobutybis(μ2-tri­phenyl­acetato-κOO′)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.

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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 R_{2}^{2}(6) ring motifs.

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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.

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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 R_{1}^{2}(5) ring motif.

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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.

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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.

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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.

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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.

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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.

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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).

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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.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

Emerging Sources Citation Index

Acta E is included in the Emerging Sources Citation Index.

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