On the Order-Disorder Phase Transformation of Anilinium Halides. III. High Temperature Phase Crystal Structure of Anilinium Bromide, C6H5NH3®Br. An X-ray and Neutron Diffraction Study

The crystal structure of the high temperature phase of anilinium bromide, CeH5NH3®Br , was studied by X-ray and neutron diffraction at T = 343 K . The refinement supports disordered positions of the —NH3® group. A split-atom model is proposed which includes disorder of the benzene ring. The thermal parameters, hydrogen bond distances, and other experimental data (NMR, N Q R , inelastic neutron scattering) are in accordance with this model.