Thomas, LynneWelberry, ThomasGoossens, DarrenHeerdegen, AidanGutmann, M JTeat, Simon JLee, Peter L.Wilson, Chick CCole, Jacqueline M2015-12-070108-7681http://hdl.handle.net/1885/21909Monte Carlo computer simulation has been used to interpret and model observed single-crystal diffuse X-ray scattering data for pentachloronitrobenzene, C6Cl5NO2. Each site in the crystal contains a molecule in one of six different basic orientations withKeywords: Computer simulation; Diffusion; Molecular orientation; Relaxation processes; Single crystals; X ray scattering; Diffuse scattering study; Monte Carlo computer simulation; Relaxation displacements; Monte Carlo methods Diffuse scattering study; Disorder; Monte Carlo computer simulation; Relaxation displacements200710.1107/S01087681070243052015-12-07