Crystal structure, vibrational frequencies and polarizability distribution in hydrogen-bonded salts of pyromellitic acid

Structural features of O—H⋯O hydrogen bonds are related to the frequencies of O—H stretching and to the electric polarizability of the donor and acceptor functional groups in organic salts of pyromellitic acid. Such correlations could be useful to the rational design of optical materials.

Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals

The attachment energy method is used to predict the crystal habit of a series of tricyclic imides with the aid of DFT-D calculations.

Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II complexes

Dinuclear Cu^II complexes with 3,5-di­nitro­benzoates and rigid N,N-donor ligands (2,2′-bi­pyridine and 1,10-phenanthroline) have a stereochemistry that results in a ground-state configuration with as the magnetic orbital with spin-isolated behavior.

Structure variations within RSi₂ and R₂TSi₃ silicides. Part I. Structure overview

Most articles dealing with RSi₂ and R₂TSi₃ compounds are only interested in one specific compound or in a series of compounds with varying T elements while keeping R fixed (or vice versa). Here, the focus lies on the complete space of 2:1:3 and 1:2 silicides. In addition further variations of superstructures are revealed and focus on crystallographic properties.

The order–disorder transition in Cu₂Se and medium-range ordering in the high-temperature phase

Medium-range atomic ordering in Cu₂Se appears right after the phase transition and is sustained over a wide temperature range as observed using in situ TEM investigations.

Supramolecular structure, in vivo biological activities and molecular-docking-based potential cardiotoxic exploration of aconine hydro­chloride monohydrate as a novel salt form

A crystallographic study of aconine hydro­chloride monohydrate (AHM) as a novel salt form is reported. A green chemistry technique and structural confirmation of AHM have offered a rational approach for improving the pharmaceutical technology of WuTou injection, together with the potential for obtaining a potent drug with minor toxicity.

Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand

Reversible solvent-triggered single-crystal-to-single-crystal transformations are observed between two copper(II) aza­macrocyclic complexes and characterized by single-crystal X-ray diffraction and in situ powder X-ray diffraction.

Growth of c-plane and m-plane aluminium-doped zinc oxide thin films: epitaxy on flexible substrates with cubic-structure seeds

Epitaxial growth of c-plane and m-plane hexagonal-structure aluminium-doped zinc oxide thin films is achieved for the first time on flexible substrates using cubic-structure seeds. This technique offers transparent electrodes and epitaxy seeds for orientation-controllable ZnO (and GaN) devices.

Supramolecular cocrystals of O—H⋯O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties

The novel supramolecular host–guest architectures of cocrystallized 18-crown-6 with isophthalic derivatives, 18-crown-6·6(5-hy­droxy­isophthalic acid)·10(H₂O) and 18-crown-6·2(trimesic acid)·2(H₂O), mainly stabilized by O—H⋯O hydrogen bonding and π⋯π interactions, have been described. Intra- and intermolecular interactions are analyzed and quantified by Hirshfeld surfaces derived from single crystal XRD data.

Stacking interactions of the methyl­ated cyclo­pentadienyl ligands in the crystal structures of transition metal complexes

A Cambridge Structural Database analysis of methyl­ated cyclo­pentadienyl (Cp) complexes indicates the presence of C—H⋯π, parallel displaced stacking and large offset stacking interactions as the main non-covalent interaction types. This conclusion is supported by electrostatic potential maps.

Effect of growth modes on electrical and thermal transport of thermoelectric ZnO:Al films

Deposition of Zn or ZnO adjusts growth of equiaxed and columnar crystals or their coexistence. The ratio of equiaxed and columnar crystals tune carrier mobility and heat transport. The structure of the equiaxed-crystal buffer layer is appropriate to enhance zT value.

The influence of deuteration on the crystal structure of hybrid halide perovskites: a temperature-dependent neutron diffraction study of FAPbBr₃

Deuteration severely influences all temperature-dependent structural modifications in the hybrid perovskite FAPbBr₃. It leads to partially-ordered temperature-dependent structural modifications in which two symmetry-independent molecule positions with additional dislocation of the molecular centre atom and molecular angle inclinations are present.

The crystal structure, morphology and mechanical properties of di­aqua­bis­(omeprazolate)magnesium dihydrate

This work focuses on solving the crystal structure of diaqua­bis(omeprazolate)magnesium dihydrate and evaluating its mechanical properties.

Pancake-bonding of semi­quinone radicals under variable temperature and pressure conditions

Single crystals of an organic semiconductor, namely the 4-cyano-N-methyl­pyridinium salt of the 5,6-di­chloro-2,3-di­cyano­semi­quinone radical anion, were studied using X-ray diffraction at 100–370 K and 0–6 GPa.

Structural Models of Inorganic Crystals. From the Elements to the Compounds