Inter­molecular inter­actions and disorder in six isostructural cele­coxib solvates

Six isostructural crystalline solvates of cele­coxib are reported and the inter­molecular inter­actions involving the solvent mol­ecules are described.

Crystal and geometry-optimized structure of an anthracene-based Diels–Alder adduct

Computational calculations of an anthracene-based Diels–Alder adduct predicting density functional theory (DFT) optimized geometries in the gas phase are compared in terms of accuracy relative to the solid-state crystal structure and computational cost.

Fourfold alkyl wrapping of a copper(II) por­phy­rin thwarts macrocycle π–π stacking in a com­pact supra­molecular package

In the structure of {10,20-bis­[2,6-bis­(oct­yloxy)phen­yl]-5,15-di­bromo­porphinato}copper(II), the appended oct­yloxy groups project over both faces of the por­phy­rin in a self-wrapped assembly.

Tracking the dissolution–recrystallization structural transformation (DRST) of copper(II) com­plexes: a combined crystallographic, mass spectrometric and DFT study

Methanol- and temperature-induced dissolution–recrystallization structural transformation (DRST) was observed among two novel Cu^II com­plexes. This is first time that the combination of X-ray crystallography, mass spectrometry and density functional theory (DFT) theoretical calculations has been used to describe the fragmentation and recombination of a mononuclear Cu^II com­plex at 60 °C in methanol to obtain a binuclear copper(II) com­plex.

Reactivity trends of cobalt(III) com­plexes towards various amino acids based on the properties of the amino acid alkyl chains

Reactivity studies of [CoCl₂(tren)]Cl and [CoCl₂(trien)]Cl towards different amino acids indicate a stronger reactivity and thus greater affinity for cobalt(III) com­plexes towards basic amino acids.

Synthesis, structure and biological activity of four new picolinohydrazonamide derivatives

The crystal structures of four new picolinohydrazonamide derivatives of biological inter­est were determined by X-ray diffraction at 100 K. Synthesis, NMR characterization of the derivatives and their anti­bacterial and anti-yeast activities are presented.

The conformational analyses of 2-amino-N-[2-(di­methyl­phen­oxy)eth­yl]­propan-1-ol derivatives in different environments

Crystal structure analyses illustrate the conformational properties of 2-amino-N-(di­methyl­phen­oxy­eth­yl)propan-1-ol derivatives due to different positions of a methyl substituent in the aromatic ring and the presence of a 2-picolinate anion. The change of the methyl-group position influences the geometry of the –O—C—C– linker with respect to the aromatic ring.

Synthesis, structure and magnetism of a new ionic penta­nuclear iron cluster

A new ionic penta­nuclear Fe^III cluster was synthesized using microvial synthesis methods. Magnetic studies reveal that the com­plex displays dominant anti­ferromagnetic intra­cluster inter­actions between Fe^III ions through μ₃-oxide bridges.

Chiral anionic layers in tartramide spiro­borate salts and variable solvation for [NR₄][B(TarNH₂)₂] (R = Et, Pr or Bu)

The spiro­borate anions [B(TarNH₂)₂]⁻ {TarNH₂ is [CH(O)(CONH₂)]₂} self-assemble via inter­molecular amide hydrogen bonds to form a preserved two-dimensional layer in several tetra­alkyl­ammonium salts, [NR₄]⁺ (R = Et, Pr and Bu), as well as in its sparteinium salt. The cation layers show various degrees of solvation in order to match the metric repeat, which is around 10 × 15 Å per two anions.

Crystal structures of two isostructural compounds: a second polymorph of dipotassium hydrogen citrate, K₂HC₆H₅O₇, and potassium rubidium hydrogen citrate, KRbHC₆H₅O₇

The crystal structures of a new polymorph of dipotassium hydrogen citrate and potassium rubidium hydrogen citrate have been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques.