The crystal structure of C ₇₀S ₄₈: the first a priori structure determination of a C ₇₀-containing compound

(Received 3 June 1992, accepted 11 June 1992)

Abstract
The preparation and crystal structure of a novel fullerene-containing compound, C ₇₀S ₄₈, is described. The structure has been determined by direct methods from single crystal X-ray diffraction data collected at room temperature and has been refined to atomic resolution on the C ₇₀ molecules. The compound is orthorhombic, space group C 2 m m with a=10.329 (2) Å, b=20.420(4) Å, c=38.198 (7) Å and four formula units per cell. The structure consists of planes of closely packed C ₇₀ molecules perpendicular to the c-axis interleaved by a complex array of S ₈ rings. This first a priori crystallographic structure determination of a C ₇₀-containing compound confirms to a remarkable accuracy the prediction of C-C bondlengths from Hartree-Fock calculations of the molecular structure.