Structure C70 fullerene in the crystalline adduct C70•2TiCl4

The crystalline C-70 . 2TiCl(4) adduct was isolated from a solution of C-70 in TiCl4. The crystals are monoclinic: space group P2(1)/c, a = 41.816(6) Angstrom, b = 10.197(1) Angstrom, c = 30.723(5) Angstrom, beta = 93.59(2)degrees, V = 13075(6) Angstrom (3), Z = 4, R-1 = 0.0586. Three independent C-70 molecules (A, B, and C) have non-crystallographic D-5h symmetry. For molecule A, which is fixed most rigidly in the crystal structure, the averaged C-C distances of eight types (from a pole to the equator) are 1.456(8), 1.377(8), 1.461(8), 1.372(8), 1.450(8), 1.437(8), 1.418(8), and 1.476(8) Angstrom. Similar values were found for molecules B and C. Layers of C-70 and TiCl4 Molecules alternate in the crystal structure. The fullerene molecules are arranged in the layer according to the hexagonal pattern, the sequence of the rows being ...BBCAACB.... The short C...C contacts between C70 molecules within a layer occur at distances of 3.13-3.37 Angstrom. The shortest (CCl)-Cl-... contacts (3.2-3.5 Angstrom) involve mainly C atoms located near the poles of C-70.