Issue 2, 1974

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.

Article information

Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1974, 157-160

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

G. Bandoli, D. A. Clemente, E. Tondello and A. Dondoni, J. Chem. Soc., Perkin Trans. 2, 1974, 157 DOI: 10.1039/P29740000157

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