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Preview: Forthcoming article in Acta Crystallographica Section E: Structure Reports

Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


The title compound has monoclinic (P21/n) symmetry with a single Al atom in the asymmetric unit. The complex possesses catalytic activity in the ring-opening polymerization of ∊-caprolactone.

Structure of tri­aqua­tris­(1,1,1,5,5,5-hexa­fluoro-4-oxo­pentan-2-olato)cerium(III) as a possible fluorescent compound
The title complex has two kinds of ligands, tri­fluoro­acetyl­acetonate and water. Due to the presence of F atoms in the 1,1,1,5,5,5-hexa­fluoro-4-oxo­pentan-2-olate ligand, the metal–metal distance is longer than in the case of the analogous yttrium complex containing an acetyl­acetonato ligand and also for the analogous lanthanum complex containing acetyl­acetonate.

Crystal structures of eight- and ten-membered cyclic bis­anisyl­phosphono­thioyl disulfanes and comparison with their P-ferrocenyl analogues
Two new crystal structures of eight- and ten-membered cyclic bis­anisyl­phosphono­thioyl disulfanes have been determined and these are compared to the structures of their ferrocenyl analogues.

Synthesis, crystal structure and Hirshfeld surface analysis of tetra­aqua­bis­(isonicotinamide-κN1)cobalt(II) difumarate
In the complex cation, the CoII atom, located on an inverse centre, is coordinated by two isonicotinamide and four water mol­ecules in a distorted O4N2 octa­hedral geometry. The fumarate anion is located on another inverse centre and is linked to neighbouring complex cations via O—H⋯O and O—H⋯N hydrogen bonds and weak C—H⋯O hydrogen bonds. In the crystal, the complex cations are further linked by O—H⋯O, N—H⋯O an weak C—H⋯O hydrogen bonds, forming a three-dimensional supra­molecular architectecture.

Crystal structure and DFT study of the zwitterionic form of 3-{(E)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H-pyran-4-olate
The title Schiff base compound crystallizes in the zwitterionic form. The resulting iminium and hydroxyl groups are linked by a charge-assisted intra­molecular N+—H⋯O− hydrogen bond, and the conformation about the C=N bond is E.

Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
The crystal structure of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile, previously reported as a liquid, has short centrosymmetric Type I Br⋯Br halogen inter­actions.

7-Methyl-5-[(4-methyl­benzene)­sulfon­yl]-2H,5H-[1,3]dioxolo[4,5-f]indole: crystal structure and Hirshfeld analysis
The mol­ecule in the title compound has the shape of the letter L. In the crystal, weak 4-tolyl-C—H⋯π(C6-ring of indole) and S—O⋯π(1,3-dioxole) contacts link the mol­ecules into a supra­molecular layer in the ab plane.

Crystal structure of a palladium(II) complex containing the wide bite-angle bis­(selenium) ligand, cis-[(tBuNH)(Se)P(μ-NtBu)2P(Se)(NHtBu)]
A palladium(II) complex containing a bis­(selenium) ligand based on cyclo­diphosph(V)azane, cis-[(tBuNH)(Se)P(μ-NtBu)2P(Se)(NHtBu)] has been synthesized and structurally characterized. The crystal structure revels chelation of ligand through selenium donors with a natural bite-angle of 110.54 (1)°

Crystal structures of 5,5′-bis(­hydroxy­methyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis­(hydroxy­methyl)-3,3′-biisoxazole
Crystal structure, packing, and FTIR characterization of 5,5′-di­hydroxy­methyl-3,3′-biisoxazole and 4,4′,5,5′-tetra­hydroxy­methyl-3,3′-biisoxazole are reported.

Crystal structure of a new mol­ecular salt: 4-amino­benzenaminium 5-carb­oxy­penta­noate
The asymmetric unit of the title mol­ecular salt, consists of half a 4-amino­benzenaminium cation and a half a 5-carb­oxy­penta­noate anion. Each ion lies about an inversion centre, the other half being generated by inversion symmetry. In the crystal, charge-assisted O—H⋯O, N—H⋯O and N—H⋯N hydrogen bonds together lead to the formation of a three-dimensional supra­molecular framework.

Crystal structures of 2,3,8,9,14,15-hexa­methyl-5,6,11,12,17,18-hexa­aza­tri­naphthyl­ene and 2,3,8,9,14,15-hexa­phenyl-5,6,11,12,17,18-hexa­za­tri­naphthyl­ene di­chloro­methane disolvate
2,3,8,9,14,15-Hexamethyl- and 2,3,8,9,14,15-hexa­phenyl-5,6,11,12,17,18-hexa­zatri­naphthyl­ene (HATNMe6 and HATNPh6) are derivatives of hexa­aza­tri­naphthyl­ene (HATN). In the crystal structures of the two compounds, pronounced π–π stacking dominates the packing.

Crystal structure of 3-[(2-acetamido­phen­yl)imino]­butan-2-one
In the title compound, the imine C=N bond is essentially coplanar with the ketone C=O bond in an s-trans conformation. In the crystal, mol­ecules are connected into chains along the c axis through C—H⋯O hydrogen bonds, with two adjacent chains hinged by C—H⋯O hydrogen bonds.

Synthesis and crystal structure of a new polymorph of potassium(I) europium(III) sulfate, KEu(SO4)2·H2O
A new polymorph of KEu(SO4)2·H2O is reported that crystallizes with higher symmetry in space group P3121.

Crystal structure of bis­(piperazin-1-ium-κN4)bis­(thio­sulfato-κS)zinc(II) dihydrate
In the title compound, two thio­sulfate ions coordinate to the zinc(II) ion through the terminal S atoms. The tetra­hedral coordination around the ZnII ion is completed by the ligation of two N atoms of two piperazinium ions. In the crystal, a network of N—H⋯O and O—H⋯O hydrogen bonds leads to the formation of a three-dimensional supra­molecular structure.

A new cadmium coordination polymer based on 4-amino-4H-1,2,4-triazole
Here we report the chemical synthesis and crystal structure of a new hybrid chloro-cadmium coordination polymer based on 4-amino-4H-1,2,4 triazole solved by single-crystal X-ray diffraction. With an unusual architecture, the crystal structure exhibits two distorted octa­hedral coordinations of CdII joined by edge sharing. The first is composed by four chlorine and two N atoms from the triazole ligands. The second is formed by five Cl atoms and by one N atom from the triazole ligand.

The crystal structure of a new ferrocenyl P,N ligand: 1-[(2,2-di­methyl­hydrazin-1-yl­idene)meth­yl]-1′-(di­phenyl­phospho­rothio­yl)ferrocene
The asymmetric unit of the title compound contains two independent mol­ecules with very similar conformations. Each mol­ecule is built up from a ferrocene unit substituted in the 1 and 1′ positions by a protected sulfur di­phenyl­phosphine and by a di­methyl­hydrazine fragment.

Crystal structure of catena-poly[[[di­chlorido­copper(II)]-{μ-tert-butyl N-methyl-N-[4-(6-{[4-(pyridin-2-yl-κN)-1H-1,2,3-triazol-1-yl-κN3]meth­yl}-1,3-benzo­thia­zol-2-yl)phen­yl]carbamato}] aceto­nitrile monosolvate]
The title coordination polymer was obtained by combining an aqueous solution of copper(II) dichloride with the ligand {tert-butyl­meth­yl[4-(6-{[4-(pyridin-2-yl-)1H-1,2,3-triazol-1-yl]meth­yl}-1,3-benzo­thia­zol-2-yl)phen­yl]carbamate in aceto­nitrile.

Crystal structure of 4-(pyrazin-2-yl)morpholine
The N atom of morpholine was coupled to the 2-carbon atom of pyrazine in a PdII/phosphatri­aza­adamantyl butane saltone-catalysed reaction and crystallized from the eluent (EtOAc–hexa­ne) after chromatography. In the crystal, the mol­ecules form sheets parallel to the b axis, which are supported by non-classical hydrogen-bonding inter­actions between C—H functionalities and the O atom of morpholine and the 4-N atom of pyrazine, respectively.

Bis(4-meth­oxy­chalcone 4-ethyl­thio­semi­carbazon­ato-κ2N1,S)zinc(II): crystal structure and Hirshfeld surface analysis
The title thio­semicarbazone compound features tetra­hedrally coordinated ZnII atoms within N2S2 donor sets because of the presence of chelating thio­semicarbazone anions. Supra­molecular chains are found in the crystal owing to the formation of thio­amide-N—H⋯S(thione) hydrogen bonds and eight-membered thio­amide {⋯HNCS}2 synthons.

Binary and ternary charge-transfer complexes using 1,3,5-tri­nitro­benzene
Three binary and one ternary charge-transfer complexes have been made using 1,3,5-tri­nitro­benzene, all of which show alternating donor and acceptor stacks, which have weak C—H⋯O hydrogen bonds perpendicular to the stacking axis. The final complex is a crystal engineering attempt to modify the packing of the stacks by inserting a third mol­ecule into the structure; this third mol­ecule features strong hydrogen bonds between the carb­oxy­lic acid group of the donor mol­ecule and the pyridine acceptor mol­ecule.

Crystal structure and Hirshfeld surface analysis of (E)-2-(5-bromo-2-hy­droxy­benzyl­idene)hydrazine­carbo­thio­amide di­methyl sulfoxide monosolvate
The mol­ecule of the title Schiff base, has an E conformation with respect to the C=N bond, and a dihedral angle of 14.54 (11)° between the benzene ring and the mean plane of the N—N—C(N)=S hydrazinecarbo­thio­amide unit.

Crystal structures of tetra­kis­(pyridine-4-thio­amide-κN)bis­(thio­cyanato-κN)cobalt(II) monohydrate and bis­(pyridine-4-thio­amide-κN)bis­(thio­cyanato-κN)zinc(II)
The crystal structures of the title compounds consists of discrete octa­hedral (Co) or tetra­hedral (Zn) complexes that are linked by inter­molecular hydrogen-bonding inter­actions into three-dimensional networks.

Crystal structure of KNaCuP2O7, a new member of the diphosphate family
KNaCuP2O7 is a member of the diphosphate family and crystallizes isotypically with α-Na2CuP2O7. The structure exhibits nearly eclipsed diphosphate units, distorted CuO5 square-pyramids, and distorted NaO7 and KO9 polyhedra as the main building units.

Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-di­hydro-4H-11-thia-1,4a-di­aza­benzo[b]fluorene-3-carb­oxy­late
The di­hydro­pyrimidine ring adopts a twist-boat conformation while the quinone ring is slightly non-planar. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯S hydrogen bonds and C—H⋯π inter­actions. In addition, a short inter­molecular S⋯N contact occurs.

Crystal structure of the acyclic form of 1-de­oxy-1-[(4-methoxyphenyl)(methyl)amino]-d-fructose
The monoclinic unit contains a rare acyclic keto tautomer of the amino sugar involved in the extensive hydrogen-bonding patterns. The acyclic conformation is a minor species in the compound's solution.

Further investigation on the nitration of BODIPY with cupric nitrate: crystal structures of 4,4-di­fluoro-1,3,5,7,8-penta­methyl-2-nitro-4-bora-3a,4a-di­aza-s-indacene, 4,4-di­fluoro-3-nitro-8-phenyl-4-bora-3a,4a-di­aza-s-indacene, and 3-chloro-6-ethyl-5,7,8-trimethyl-2-nitro-4,4-diphenyl-4-bora-3a,4a-di­aza-s-indacene
The treatment of non-fully substituted 4,4-di­fluoro-4-bora-3a,4a-di­aza-s-indacene (BODIPY) with cupric nitrate leads to the introduction of a nitro group at different positions of the BODIPY core, depending on the substitution pattern. This methodology complements the treatment of fully substituted BODIPY with cupric nitrate that was previously reported. In all three structures, the fused ring system is in a very flattened `V-shape' and the central six-membered ring adopts a flattened sofa conformation.

Crystal structure of tri­benzyl­bis­(tetra­hydro­furan-κO)lutetium(III)
In the compound [Lu(C7H7)3(C4H8O)2], the Lu ion is coordinated by three benzyl and two tetra­hydro­furan ligands. Two of the benzyl groups are bonded in a classical η1-fashion through the methyl­ene via the ipso-carbon atom of the benzyl ligand in addition to bonding through the methyl­ene C atom, resulting in a modified trigonal–bipyramidal coordination geometry about the Lu center.

Crystal structures of 2,4,6-tri­iodo­benzo­nitrile and 2,4,6-tri­iodo­phenyl isocyanide
The title crystals are isomorphous, and form centrically stacked planar sheets formed by CN⋯I and NC⋯I short contacts.

Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium
A new organic perchlorate, C7H10N+·ClO4−, was synthesized by slow evaporation at room temperature and its crystal structure was determined. This compound was characterized by powder XRD, IR, and UV–Vis spectroscopy. The DFT optimized structure at the B3LYP/6–311++G (d,p) level was compared with the experimentally determined mol­ecular structure in the solid state. Hirshfeld surface and fingerprint plots are presented and discussed.

Hydrogen bonds and π–π inter­actions in two new crystalline phases of methyl­ene blue
Two unprecedented solid phases of methyl­ene blue (MB+), viz. 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium chloride dihydrate and 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium bis­ulfite, have been obtained and structurally characterized. The effective absence of hydrogen-bond donors in the second compound has important consequences on the stacking geometry and supra­molecular inter­actions of the MB+ ions, which are analysed by Hirshfeld fingerprint plots.

An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxyl­ate mol­ecular salts
Hydrogen-bonded ladders typically encountered in ammonium carboxyl­ate salts did not form in the presence of a pyridine acceptor group.

An exploration of O—H⋯O and C—H⋯π inter­actions in a long-chain-ester-substituted phenyl­phenol: methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
The superstructure of 4-(9-methyl­oxycarbonyl­non­yloxy)phenyl­phenol is dominated by O—H⋯O and C—H⋯O hydrogen-bonding and C—H⋯π inter­actions. Hirshfeld surface, fingerprint plot, inter­action energy and energy framework analyses were used to explore the nature and strength of the inter­molecular inter­actions.