Crystal structures of α and β modifications of trichlorophosphazo-N-sulfurylchloride Cl3PNSO2Cl

Abstract

Abstract The X-ray structures of a high temperature α-phase (monoclinic, P21/c, Z = 24) and a low temperature β-phase (orthorhombic, Pbca, Z = 8) of trichlorophosphazo-N-sulfurylchloride Cl3PNSO2Cl were determined at 173 K and 150 K, respectively. Both modifications are composed of isolated molecules arranged in layers with no strong intermolecular interactions with numerous Cl … O intermolecular interactions. The molecules in both modifications are fairly eclipsed along the P … S direction, the largest deviation from an ideal position being −17.4(2)° and 22.7(3)°. The bond lengths and angles of all molecules are equal within 4σ limits with an exception of P–Cl bonds.