Disorder in pentachloronitrobenzene, C(6)Cl(5)NO(2): a diffuse scattering study
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Updated: Jul 13, 2026

Monitoring the Effects of Illumination on the Structure of Conjugated Polymer Gels Using Neutron Scattering
Published on: December 21, 2017
Lynne H Thomas1, T Richard Welberry, Darren J Goossens
1University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England.
Abstract:
Monte Carlo computer simulation has been used to interpret and model observed single-crystal diffuse X-ray scattering data for pentachloronitrobenzene, C(6)Cl(5)NO(2). Each site in the crystal contains a molecule in one of six different basic orientations with equal probability. However, no short-range order amongst these different orientations has been detected. The strong, detailed and very distinctive diffraction patterns can be accounted for almost entirely on the assumption of random occupancy of each molecular site, but with very large local relaxation displacements that tend to increase the neighbouring distances for contacts involving NO(2)...NO(2) and NO(2)...Cl with a corresponding reduction for those involving Cl...Cl. The results show that the mean NO(2)...NO(2) distance is increased by approximately 0.6 Angstrom, compared with that given by the average structure determination.
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