Electrostatic complementarity: a universal theme in molecular crystal structures?

Estimation of optical properties from wavefunction fitting of X-ray diffraction data

Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

Recent procedures for estimating anisotropic displacement parameters for H atoms are shown to be capable of giving excellent results for several benchmark systems. A revised and extended library of internal H-atom mean-square displacements is derived for use with Madsen's SHADE web server, resulting in improved agreement with benchmark results. The SHADE web server is recommended as a routine procedure for deriving estimates of H-atom anisotropic displacement parameters suitable for use in charge-density studies on molecular crystals.

Comparing entire crystal structures: structural genetic fingerprinting

β-Hydroquinone acetonitrile clathrate: insight into host–guest chemistry