forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section E: Crystallographic Communications.

See also Forthcoming articles in all IUCr journals.

Accepted 13 August 2018

Synthesis, crystal structure and Hirshfeld surface analysis of a 1D coordination polymer catena-poly[[di­aqua­bis­(nicotinamide-κN1)nickel(II)]-μ-fumarato-κ2O1:O4]

In the crystal, the fumarate dianions bridge the NiII cations into polymeric chains propagating along the [101] direction; these polymeric chains are further linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional supra­molecular architecture.

Accepted 12 August 2018

N-(6-Meth­oxy­pyridin-2-yl)-1-(pyridin-2-ylmeth­yl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

The title mol­ecule adopts the shape of the letter L as the dihedral angle between the pyridyl rings is 78.37 (5)°. Linear supra­molecular chains are found in the crystal mediated by weak carbonyl-C=O⋯π(triazol­yl) inter­actions.

Accepted 10 August 2018

Isomorphous di­ethyl 1-(4-chloro­benz­yl)-4-(4-chloro­phen­yl)-2,2-dioxo-3,4,6,7,8,8a-hexa­hydro-1H-pyrrolo­[2,1-c][1,4]thia­zine-1,3-di­carboxyl­ate and its 1-(4-methyl­benz­yl)-4-(4-methyl­phen­yl)-substituted analogues obeying the chloro–methyl exchange rule

The influence of the substituents in the crystals of the title compounds has not made any significant effect on the crystal packing and inter­molecular hydrogen bonds. The validity of chlorine–methyl exchange rule is confirmed.

Accepted 9 August 2018

A structural study of 2,4-di­methyl­aniline derivatives

The crystal structures of two aromatic amines are presented: a hydrogen-bonded brominated aniline, and a piperizine derivative.

Accepted 9 August 2018

Mol­ecular and crystal structure of methyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzo­thia­zine-3-carboxyl­ate

The mol­ecular and crystal structures of methyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzo­thia­zine-3-carboxyl­ate, which possesses analgesic properties, have been determined

Accepted 8 August 2018

Crystal structures of chiral 2-[bis­(2-chloro­eth­yl)amino]-1,3,2-oxaza­phospho­lidin-2-one derivatives for the absolute configuration at phospho­rus

The structures and absolute stereochemistry of two pairs of diastereomeric nitro­gen mustards related to the chemotherapeutic cyclo­phosphamide were determined to test 31P NMR chemical shift trends proposed based on the spatial relationship of the bis­(2-chloro­eth­yl)amine moiety and the chiral substituent of the amino alcohol.

Accepted 8 August 2018

Crystal structure and Hirshfeld surface analysis of methyl 4-[(E)-2-(5-bromo-2-meth­oxy­benzyl­idene)hydrazin­yl]-3-nitro­benzoate

The title compound is a novel halogen-substituted hydrazine derivative. Intra­molecular N—H⋯O inter­actions form S(6) graph-set motifs, while C—H⋯O and C—H⋯N inter­actions form S(5) graph-set motifs.

Accepted 7 August 2018

Crystal structure and redox potentials of the tppz-bridged {RuCl(bpy)}+ dimer

The dinuclear complex [(bpy)(Cl)Ru(tppz)Ru(Cl)(bpy)](PF6)2 has been synthesized as a catalyst precursor and characterized by X-ray crystallography and cyclic voltammetry.

Accepted 6 August 2018

Crystal structure of a homoleptic zinc(II) complex based on bis­(3,5-diiso­propyl­pyrazol-1-yl)acetate

The compound [(bdippza)2Zn], where bdippza is bis­(3,5-diiso­propyl­pyrazol-1-yl)acetate, possesses inversion symmetry and the ZnII atom is located on the special position of the P21/c space group. The zinc atom is coordinated by two bdippza ligands resulting in a six-coordinate distorted octa­hedral geometry.

Accepted 6 August 2018

Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate

Two of the constituent mol­ecules in bis­(3-carbamoylpyridin-1-ium) phosphite monohydrate, i.e. the phosphite anion and the water mol­ecule, are situated on the symmetry plane. The mol­ecules are held together by moderate N—H⋯O and O—H⋯N, and weak O—H⋯O and CH⋯Ocarbon­yl hydrogen bonds in which the primary and secondary amine and water H atoms are involved. The H atom directly bonded to the P atom avoids hydrogen bonding, as usual.

Accepted 6 August 2018

Crystal structure of [μ-1κ2C1,C4:2(1,2,3,4-η)-1,2,3,4-tetra­phenyl­buta-1,3-diene-1,4-di­yl]bis­(tri­carbonyl­osmium)(OsOs)

A crystal structure of the osmole complex (μ-η4-C4Ph4)Os2(CO)6 revealed an eclipsed sawhorse mol­ecular geometry with no bridging or semi-bridging carbonyl ligands.

Accepted 6 August 2018

Inversion dimers dominate the crystal packing in the structure of tri­methyl citrate (tri­methyl 2-hy­droxy­propane-1,2,3-tri­carboxyl­ate)

The mol­ecular and crystal structure of trimethyl citrate is reported. The formation of inversion is the principal contributor to the crystal packing.

Accepted 4 August 2018

Crystal structure of fac-bis­[bis­(pyridin-2-yl)methan­amine]­iron(II) 1,1,3,3-tetra­cyano-2-(di­cyano­methyl­idene)propane-1,3-diide, [Fe(dipa)2](tcpd)

In the title compound, the FeII cation is octa­hedrally coordinated by two dipa ligands and has crystallographic twofold symmetry. The nonplanar polynitrile tcpd2− anion is disordered about an inversion center.

Accepted 4 August 2018

Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate

In the crystal structure of the title salt, the cations, anions and water mol­ecules are linked into a three-dimensional network, which forms cross layers parallel to the (120) and (\overline{1}20) planes via O—H⋯Br, N—H⋯Br and N—H⋯N hydrogen bonds. C—H⋯π inter­actions also help in the stabilization of the mol­ecular packing.

Accepted 4 August 2018

Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (E)-1-(anthra­cen-9-yl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-[4-(9H-carbazol-9-yl)phen­yl]prop-2-en-1-one

Two chalcones were synthesized in Claisen–Schmidt condensation reactions. In the crystals, π–π inter­ations and weak C—H⋯O and C—H⋯π inter­actions are observed. The effect of these inter­molecular inter­actions in the solid state can be seen by the difference between the experimental and theoretical optimized geometrical parameters.

Accepted 3 August 2018

Hexa­aqua­zinc(II) dinitrate bis­[5-(pyridinium-3-yl)tetra­zol-1-ide]

In hexa­aqua­zinc(II) dinitrate 5-(pyridinium-3-yl)tetra­zol-1-ide, the pyridinium and tetra­zolide rings in the zwitterion are nearly coplanar. Several O—H⋯N and N—H⋯O hydrogen-bonding inter­actions exist between the [Zn(H2O)6]2+ cation and the N atoms of the tetra­zolide ring, and between the nitrate anions and the N—H groups of the pyridinium ring, respectively, giving rise to a three-dimensional network.

Accepted 1 August 2018

Crystal structure of (methanol-κO)[5,10,15,20-tetra­kis­(2-amino­phen­yl)porphyrinato-κ4N]zinc(II)–chloro­form–methanol (1/1/1)

The synthesis and crystal structure of 5,10,15,20-tetra­kis α,α,α,α 2-amino­phenyl zinc(II) porphyrin is reported, which is a potent starting material for the synthesis of several other picket fence porphyrins.

Accepted 1 August 2018

Crystal structures of the hexa­fluorido­phosphate salts of the isomeric 2-, 3- and 4-cyano-N-methyl­pyridinium cations and determination of solid-state inter­action energies

Metathesis of 2-, 3- and 4-cyano-N-methyl­pyridinium iodide with KPF6 in water generated the corresponding hexa­fluorido­phosphate salts, C7H7N2+·PF6, whose crystal structures were determined. They feature a variety of weak inter­actions (C—H⋯F hydrogen bonds and P—F⋯π inter­actions). Dispersion-corrected density functional theory (DFT-D) calculations were carried out in order to elucidate some of the energetic aspects of the solid-state structures.

Accepted 30 July 2018

A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni—Fe distance and inter­planar fold

The new structural NiFe hydrogenase model [Ni(L′)FeCp*(CO)][PF6] [L′ = S—C(Me)=C(Me)—S—(CH2)3—S—C(Me)=C(Me)—S] is reported.

Accepted 28 July 2018

The structure of 9-(3-bromo-6-chloro-2-hy­droxy­phen­yl)-10-(2-hy­droxy­ethyl)-3,6-di­phenyl-3,4,5,6,7,9-hexa­hydro-2H-acridine-1,8-dione

The structure of a deca­ahydro­acridine derivative with phenyl substituents at the 3- and 5-positions of the cyclo­hexenone rings is reported. An extensive range of O—H⋯O, C—H⋯O hydrogen bonds augmented by C—H⋯π(ring) hydrogen bonds an O⋯Br halogen bond and an unusual Br⋯π(ring) contact stabilizes the crystal packing.

Accepted 1 June 2018

Crystal structure and Hirshfeld surface analysis of 1-(2,4-di­chloro­benz­yl)-5-methyl-N-(thio­phene-2-sulfon­yl)-1H-pyrazole-3-carboxamide. Corrigendum



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