Crystal, molecular, and electronic structure of 4-dimethylaminophenyl phenyl sulphide

Abstract

The crystal structure of the title compound has been determined by three-dimensional X-ray analysis. Crystals are monoclinic, space group P2₁/c, with cell dimensions a= 7·936(6), b= 12·297(7), c= 13·254(7)Å, β 97° 18′(5), Z 4. The structure has been solved by the symbolic-addition procedure from 1322 reflections collected by counter, and refined by least-squares methods to R 0·053. The S–C bond lengths are equivalent [1·769(4) and 1·786(4)Å] and significantly shorter than the S–C distance in other diaryl sulphides, and than the sum of Pauling's single-bond covalent radii; C–S–C is 104·1(2)°. The normals to the two aromatic rings form an angle of 82·2°. The electronic distribution of the ground state of the molecule is discussed in terms of the CNDO method.