J. Phys. I France
Volume 2, Numéro 8, August 1992
Page(s) 1541 - 1548
DOI: 10.1051/jp1:1992225
J. Phys. I France 2 (1992) 1541-1548

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

G. Roth and P. Adelmann

Kernforschungszentrum Karlsruhe, Institut für Nukleare, Festkörperphysik, Postfach 3640, W-7500 Karlsruhe, Germany

(Received 3 June 1992, accepted 11 June 1992)

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.

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