Diffuse X-ray scattering and disorder in p-methyl-N-(p-chlorobenzylidene)aniline, C₁₄H₁₂ClN (ClMe): analysis via automatic refinement of a Monte Carlo model

A recently developed method for fitting a Monte Carlo computer simulation model to observed single-crystal diffuse X-ray scattering data has been used to study the disorder in p-methyl-N-(p-chlorobenzylidene)aniline, C₁₄H₁₂ClN (ClMe), at 295 K. The short-range-order (SRO) correlation structure observed within the layers of molecules in the ab plane is typical of a frustrated lattice, where nearest- and second-nearest-neighbour effects oppose each other. Local `size-effect' strains operating on different intermolecular vectors generally reflect the tendency for distances involving Cl-Cl interactions to be longer than the observed average distances.