Symmetry of platelet defects in diamond: new insights with synchrotron light

Diffuse scattering of synchrotron radiation has been applied to characterize platelet defects in diamond. The intensity distribution along diffuse rods has been measured and used for recognition of symmetry elements of the platelet structure.

Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study

Single-crystal neutron diffraction studies were carried out on crystals of the langasite family. The effect of compositional variation on the piezoelectric properties of the crystal was illustrated through structural studies.

Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C₇H₈)(P^tBu₃)Cl] and [Rh(C₇H₈)(PCy₃)Cl]

The title compounds serve as precursors to larger more exotic rhodium compounds containing Rh⋯(C—C) sigma interactions, which are postulated as intermediates in transition-metal-catalysed C—C bond activation. As a result, experimental charge-density studies have been undertaken on the title compounds to obtain unique insights into the bonding and interactions around rhodium, which will provide useful benchmarks when studying larger species containing Rh⋯(C—C) sigma interactions.

Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones

Why do the four derivatives of this pigment crystallize in four different crystal structures? Answers are given by lattice-energy calculations with anisotropic potentials and with the PIXEL method.

Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study

Two new polymorphs and a new solvated form of the Schiff-base macrocycle ligand C₂₄H₃₀N₆ are reported. The molecular conformations and the packing features are analyzed both on geometrical and energetic grounds.

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E.

Charge density distribution in amino­methylphosphonic acid

The experimental charge density distribution in aminomethylphosphonic acid has been correlated with the theoretically calculated electronic structure of the molecule. A model of the P—O and P—C bonds is discussed.

Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin

Hydrogen disorder is revealed by validation of the experimental charge density of the macrolide antibiotic roxithromycin with invariom pseudoatom-database parameters. Although the figures of merit are almost unaffected, derived properties such as the electrostatic potential are shown to be in error when the disorder is not taken into account.