THE CRYSTAL-STRUCTURE OF C70S48 - THE 1ST A-PRIORI STRUCTURE DETERMINATION OF A C-70-CONTAINING COMPOUND

The preparation and crystal structure of a novel fullerene-containing compound, C70S48, 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 C70 molecules. The compound is orthorhombic, space group C 2 m m with a = 10.329 (2) angstrom, b = 20.420(4) angstrom, c = 38.198 (7) angstrom and four formula units per cell. The structure consists of planes of closely packed C70 molecules perpendicular to the c-axis interleaved by a complex array of S8 rings. This first a priori crystallographic structure determination of a C70-containing compound confirms to a remarkable accuracy the predictions of C-C bondlengths from Hartree-Fock calculations of the molecular structure.