THE CRYSTAL PACKING OF CHLORINE-CONTAINING AND SULFUR-CONTAINING-COMPOUNDS

The crystal structures of 103 chlorohydrocarbons (molecules containing C, H and Cl atoms), 20 perchlorohydrocarbons (C and a atoms only), an d 210 sulfohydrocarbons (C, H and S atoms) have been retrieved from th e Cambridge Structural Database. Statistical analyses of molecular and crystal parameters were carried out, in comparison with hydrocarbons, azahydrocarbons (C, H and N atoms, without H-bonds) and oxohydrocarbo ns (C, H and O atoms, without H-bonds). Average atomic contributions t o molecular volumes, surfaces and packing energies were obtained. The geometry and energy of chlorine - chlorine intermolecular contacts wer e studied. Lattice energies, calculated using several sets of literatu re parameters, and a newly proposed parameter set, arc compared with s ublimation heats. Schemes for the prediction of sublimation energies f rom molecular parameters are given. Lattice vibration frequencies were calculated for some selected crystals.