Empowering learning in crystallography: launch of the Education and outreach section in Acta Crystallographica Section E

The Acta Crystallographica Section E announces a call for papers for its new Education and outreach section, dedicated to showcasing innovative practices, resources, and insights in crystallography and structural chemistry education and public engagement.

A remedy for unusual SHELXL weighting schemes

A remedy for unusual weighting schemes sometimes encountered in structure refinements with SHELXL is presented, along with a worked example.

From crystal structure to 3D printing to virtual reality in the classroom

A pedagogical approach to teaching structural chemistry is introduced. This new methodology involves obtaining crystal structures from crystal structure databases, 3D printing models of molecules, and visualizing the molecules in a virtual classroom in a 360° view.

Getting crystals your crystallographer will treasure: a beginner's guide

Review of crystal growth properties and techniques for generating a crystal for single crystal X-ray structure analysis.

Synthesis, crystal structure, Hirshfeld surface analysis, and energy framework of bis­{3-(4-bromo­phen­yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate and comparison with its chloro-substituted analogue

The title compound, a neutral bis­{3-(4-bromo­phen­yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate, exhibits a distorted pseudo­octa­hedral coordination environment around the metal ion. Due to the conical geometry and polar characteristics the mol­ecules stack in one-dimensional columns that are connected by weak hydrogen bonds to form layers. These layers are arranged in a three-dimensional lattice without inter­layer inter­actions closer than van der Waals distances.

Crystal structure and Hirshfeld surface studies of 4-bromo-2-chloro­phenyl (2E)-3-[4-(pent­yloxy)phen­yl]prop-2-enoate

In the title compound, the aromatic rings are oriented at a dihedral angle of 83.30 (2)°. An intra­molecular C—H⋯O contact generates a five-membered S(5) ring motif. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules through R¹₂(6), R²₂(10), R²₂(14) hydrogen-bond motifs.

Synthesis and crystal structure of (E)-N-[(2-bromo­phen­yl)methyl­idene]-3,5-bis­(tri­fluoro­meth­yl)aniline

The synthesis and crystal structure of (E)-N-[(2-bromo­phen­yl)methyl­idene]-3,5-bis­(tri­fluoro­meth­yl)aniline are reported.

Crystal structure and Hirshfeld surface analysis of 4-benzyl-2H-benzo[b][1,4]oxazin-3(4H)-one

The title mol­ecule contains a non-planar oxazine and two benzene rings, with the oxazine ring in a twisted-boat conformation.

Crystal structure and Hirshfeld surface analysis of N′-[(1E)-1-(3-oxo-3,4-di­hydro-2H-1,4-benzoxazin-6-yl)ethyl­idene]benzohydrazide monohydrate

The title hydrazone derivative crystallizes with one mol­ecule of water. Inter­molecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds are responsible for the consolidation of the crystal packing.

Synthesis and crystal structure of catena-poly[[di­bromido­zinc(II)]-μ-2,3-di­methyl­pyrazine-κ²N¹:N⁴]

ZnBr₂(2,3-di­methyl­pyrazine) is reported as isotypic to its zinc chloride counterpart. In the crystal, the Zn cations are connected by the 2,3-di­methyl­pyrazine ligands into corrugated chains.

Crystal structure of 4-bromo­cinnamic anhydride

The title compound features a three-dimensional supra­molecular architecture, which is sustained by a set of weak hydrogen bonding and stacking inter­actions. Hirshfeld surface and inter­action energy analyses confirm dispersion-driven inter­actions as the dominant contributors to the packing.

Different packing motifs mediated by hydrogen bonds in the hydro­chloride salts of two pyridoxal N-acyl­hydrazone derivatives

The closely related title compounds show quite different hydrogen-bonding motifs from the same donor atoms in the cations.

Synthesis and structure of a square-planar copper–norflaxacin coordination complex

The title complex adopts a square-planar geometry, involving the bidentate chelation of two norfloxacin mol­ecules with copper, while nitrate ions acts as counter-ions.

Synthesis, crystal structure and Hirshfeld surface analysis of (2-amino­benzo­thia­zole-κN³)aqua­bis­(4-oxopent-2-en-2-olato-κ²O,O′)cobalt(II)

The crystal structure of the cobalt complex [Co(C₅H₇O₂)₂(C₇H₆N₂S)(H₂O)] was determined in the triclinic space group Pī. The unit cell consists of two independent complex mol­ecules linked by N—H⋯O and O—H⋯O hydrogen bonds along the [011] direction. Hirshfeld surface analysis revealed that the largest contributions to the crystal packing originate from H⋯H, H⋯C/C⋯H, O⋯H/H⋯O, and H⋯S/S⋯H contacts.

Synthesis and crystal structure of N,N′-(1,4-phenyl­enedi­methyl­idyne)bis­(2-phenyl­benzenamine)

This research highlights the synthesis, characterization and single-crystal XRD structure of a conjugated 1,4-phenyl­enedi­imine encumbered with biphenyl units. The biphenyl units and the central phenyl ring are connected through the imine bonds, creating three aromatic planes that are almost perpendicular to each other. The overall structure of the mol­ecule was found to be controlled by substituent's steric bulk and the weak inter­actions assisted by the nitro­gen of the imine group.

A penta­nuclear iridium(III) hydride cluster: aggregation of an iridium(I) precatalyst

The single-crystal X-ray structure analysis of a penta­nuclear iridium hydride cluster containing four N-heterocyclic carbenes and a CO ligand was supported by DFT-calculations. The penta­nuclear iridium core exhibits a trigonal–bipyramidal structure and the 15 hydride sites show terminal, μ₂- and μ₃-bridging coordination modes.

Crystal structure and Hirshfeld surface analysis of an etoxazole metabolite designated R4

The crystal structure and Hirshfeld surface analysis of N-[1-(4-tert-butyl-2-eth­oxy­phen­yl)-2-hy­droxy­eth­yl]-2,6-di­fluoro­benzamide, C₂₁H₂₅F₂NO₃, a metabolite of the insecticide/acaricide etoxazole designated R4, is presented.

Crystal structure and Hirshfeld surface analysis of bis­(2-amino-1-methyl­benzimidazole-κN³)bis­(salicylato-κ²O,O′)copper(II)

In the title compound, the Cu^II cation lies on an inversion center and exhibits a distorted octa­hedral coordination geometry, formed by two 2-amino-1-methyl­benzimidazole ligands coordinating via their ring nitro­gen atom and two bidentate salicylate anions binding through the carboxyl­ate oxygen atoms.

Crystal structure, Hirshfeld analysis and electrochemical properties of poly[di­aqua­bis­[μ₆-2-cyano-2-(oxido­imino)­acetato]­copper(II)disodium]

The synthesis and mol­ecular crystal structure of an anionic copper(II) complex with 2-cyano-2-(hy­droxy­imino)­propionic acid are reported. The complex exhibits distorted octahedral coordination geometry around the copper(II) center, featuring two bidentate dianionic ligands arranged in a trans-configuration. Coordination occurs via the nitro­gen atom of the oxime group and the oxygen atom of the carboxyl­ate group, with the latter binding in a monodentate manner.

catena-Poly[[(5,5′-di­methyl-2,2′-bi­pyridine)nickel(II)]-μ₂-azido-κ²N:N-μ₂-azido-κ²N:N′]: synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations

The title compound, [Ni(N₃)₂(C₁₂H₁₂N₂)]_n, was synthesized solvothermally and characterized crystallographically. In the crystal, adjacent polymer chains are linked into sheets by means of a single C—H⋯N hydrogen bond.

A barium complex of a phenoxazinone sulfonate dye

An aqueous reaction of barium hydroxide and 3-amino-4-hy­droxy­benzene­sulfonic acid yielded a very small amount of an unexpected product, bis­(2-amino-3-oxo-3H-phenoxazine-8-sulfonato)­tetra­aqua­barium. The extended structure has columns of nearly parallel anions that are bridged by the hydrated barium cations so that the overall motif consists of alternating layers of inorganic cations and organic anions.

Crystal structure of methyl chloro­formate

In the crystal structure of methyl chloro­formate, the staggered ClC(O)OCH₃ mol­ecule adopts C_S symmetry. A phase transition is not observed between 200 and 100 K.