A nuclear quadrupole resonance and X-ray study of the crystal structure of 2,5-dichloroaniline

Abstract : The crystal structure of 2,5-dichloroaniline, C6H3Cl2NH2, was determined by the combined application of nuclear quadrupole resonance and X-ray diffraction. The molecule is planar, except for the nitrogen which deviates slightly, by 0.06 A. The benzene ring is slightly deformed from the regular hexagon and the observed bond lengths agree well with the result of a simple molecular orbital calculation. There is no hydrogen bonding in the structure. The shortest intermolecular Cl...Cl distance, 3.37 A, is shorter than the usually quoted van der Waals distance of 3.6 A. (Author)