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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

April 2018 issue

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Cover illustration: [pi]-Conjugated molecular materials with fused rings are the focus of considerable interest in the emerging area of organic electronics, since the combination of good charge-carrier mobility and high stability may lead to potential optoelectronic applications. The observed band gap of 3.03 eV for the compound (E)-1,3-bis(anthracen-9-yl)prop-2-en-1-on is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C...H/H...C (41.2%) contacts in the crystal. See: Zainuri, Razak & Arshad [Acta Cryst. (2018). E74, 492-496].

research communications


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The MnII complex is centrosymmetric and the mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into the three-dimensional supra­molecular network.

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The crystal structure and the Hirshfeld surface analysis of a 5-fluoro­isatin 3-oxime and copper(II) complex are reported. In the crystal, the centrosymmetric complexes are linked by hydrogen bonding into a three-dimensional network. This work is the second report in the literature of a crystal structure with isatin 3-oxime derivatives acting as ligands (for metal complexes).

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In the title compound, HgI2 units are joined by 2,2′-di­thio­bis­(pyridine N-oxide) spacer ligands in a μ-κ2O:O′ coordination mode, resulting in a one-dimensional coordination polymer extending in the [010] direction.

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The crystal structure of the title mol­ecular salt features N—H⋯Cl and C—H⋯Cl hydrogen bonds and π–π inter­actions; Hirshfeld surface analysis and fingerprint plots are reported.

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In the title boronic acid derivative, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyano­phenyl ring mean plane. In the crystal, mol­ecules are linked by O—H⋯O and O—H⋯N hydrogen bonds, forming chains propagating along [101].

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`Candidatus Profftella armatura' a bacterial endosymbiont of D. citri, biosynthesizes diaphorin, which is a hybrid polyketide–nonribosomal peptide comprising two highly substituted tetra­hydro­pyran rings joined by an N-acyl aminal bridge. The relative configurations of three out of its nine stereogenic centers, which could not be determined by NMR, were assigned based on the crystal structure.

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The asymmetric unit comprises a discrete mol­ecule in which the cation MnII is hepta­coordinated. The environment around the cation is an almost perfect penta­gonal bipyramid. In the crystal, extensive hydrogen bonding leads to a three-dimensional framework.


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The crystal preparation and structure of a cyclic derivative of γ-amino­butyric acid, GABA, is reported.

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The title compound, [Ag(C24H46N6O2)](NO3)2, has a square-planar geometry with the nitrate anions on general sites. The macrocycle adopts the trans-III conformation. The crystal packing is stabilized by hydrogen-bonding inter­actions among the N–H groups of the macrocycle and its actetamide substituents, with the O atoms of the nitrate anions and of an acetamide group as the acceptor atoms.

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In the title analogue of cholesterol, a new chain including an inter­mediate triazole and a tertiary hydroxyl group in the terminal position has been added at position 20, inducing a change in its stereochemistry.

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The coordination environment of the NiII atom is slightly distorted square planar, whereas the appearance of the whole mol­ecule is twisted.

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Nodes representing hydrogen-bonded naloxegol and hemioxalate units form a 3,5-connected net which has the 3,5 L50 topology.

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The title Schiff base compounds, (I) and (II), were synthesized via the condensation reaction of 2-amino-4-chloro­phenol for (I), and 2-(2,3-di­hydro-1H-indol-3-yl)ethan-1-amine for (II), with 4-benz­yloxy-2-hy­droxy­benzaldehyde. In both compounds, there is an intra­molecular hydrogen bond forming an S(6) ring motif; an O—H⋯O hydrogen bond in (I), but a charge-assisted N+—H⋯O hydrogen bond in (II).

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The syntheses and crystal structures of 3-(2-chloro­eth­yl)-r-2,c-6-di­phenyl­piperidin-4-one C19H20ClNO and 3-(2-chloro­eth­yl)-r-2,c-6- bis­(p-fluoro­phen­yl)piperidin-4-one C19H18ClF2NO are described.


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In the crystal, mol­ecules are connected into chains along [100] via weak C—H⋯π inter­actions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6–311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C⋯H/H⋯C (41.2%) contacts in the crystal.

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Short C—Br⋯I inter­actions and C—H⋯I hydrogen bonds are observed in the title compounds.

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The packing of the title mol­ecular salt features N—H⋯O and bifurcated N—H⋯(O,O) hydrogen bonds, which generate [10-1] chains.

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In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the 5,5′-(3,3′-bi[1,2,4-oxa­diazole]-5,5′-di­yl)bis­(1H-tetra­zol-1-olate) dianion.

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The crystal structure of anhydrous Ca(ClO4)2 crystallizes isotypically with Ca(AlD4)2.

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In the title compound,the aromatic rings lie almost perpendicular to each other and the allyl side chains show similar configurations. In the crystal, mol­ecules are connected by two C—H⋯O hydrogen bonds, forming undulating layers lying parallel to the bc plane.

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The crystal structures presented herein consist of two positively charged CoIII(DMC) acetyl­ide complexes that take on a pseudo-octa­hedral symmetry and can be synthesized under weak-base conditions.

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The structure of a coumarin ester is reported and compared with the results of a quantum chemical calculation. In the crystal, inter­molecular C—H⋯O contacts generate an infinite C(6) chain along the b axis. C=O⋯π and π–π stacking inter­actions also occur. Hirshfeld surface analysis was used to confirm and qu­antify the supra­molecular inter­actions.

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Two isotypic complexes of TbIII and DyIII with the ligand 2,6-di­acetyl­pyridine bis­(benzoyl­hydrazone) have been synthesized and structurally characterized.

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The title compound is a precursor of a stable tri­aryl­methyl radical used in EPR-spectroscopy. It's structure features a propeller-like conformation of the phenyl rings and a sterically crowded geometry at the central carbon.

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The title complex {Lu2[(2,6-tBu2-4-MeC6H2-O)(EtO)PO2]6}·2(n-hepta­ne) contains the binuclear [Lu2(μ-OPO)4] core and the phosphate ligands display κ2O,O′ terminal and μ21O1O′ bridging coordination modes. It demonstrates good catalytic activity in acrylo­nitrile polymerization.

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The synthesis and crystal structure of 2,3-di-p-tolyl­benzo[g]quinoxaline, a potential ligand for OLED IrIII complexes, are reported.

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The structure of the title ionic liquid is layered, with caesium and oxygen atoms forming the center of the layers and fluorine atoms forming the surface of the layers.

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The title compound is an epimer of natural tetra­cyclic isosaxorumamide. The di­hydro­furan­one, oxolane, azepane and pyrrolidine rings adopt planar, twist, twist-chair and envelope forms, respectively. In the crystal, O—H⋯O hydrogen bonds connect the water and main mol­ecules into a tape structure, which is further expanded into a three-dimensional network by C—H⋯O inter­actions.

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This co-crystal structure consists of three caffeine mol­ecules and one gallic acid mol­ecule as well as six hydrate water mol­ecules per formula unit. It can be described as being composed of two types of mol­ecular layers connected via hydrogen-bonding inter­actions to solvent water. The two layers stack in an alternate manner between layers consisting solely of caffeine mol­ecules and layers of caffeine and gallic acid mol­ecules.

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The organic mol­ecule in the title hydrate shows an E configuration with respect to the azo functionality.

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The crystal structure is reported of a zwitterionic zirconocene complex containing a furan­one unit, namely [2,2-bis­(η5-penta­methyl­cyclo­penta­dien­yl)-3,4-bis­(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO5]triiso­butyl­aluminium, in which the exocyclic carbonyl oxygen is coordinated to the aluminium atom of an Al(i-Bu)3 group.

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.

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Acta E is included in the Emerging Sources Citation Index.

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