CRYSTAL AND MOLECULAR-STRUCTURE OF A NEW COMPLEX OF [60]FULLERENE, 2(C-60)CENTER-DOT-2(TMTSF)CENTER-DOT(C6H6)

A new molecular complex of [60]fullerene with composition 2(C-60). 2(T MTSF).(C6H6) was synthesized. The structure and composition of the com plex were found by an x-ray study. Crystal data: 2(C-60)2(C10H12Se4)(C 6H6), M = 2415.4, monoclinic, a = 19.388(4) b = 13.410(2), c = 32.467( 6) Angstrom, beta = 92.71(2)degrees, V = 8432(3) Angstrom(3), space gr oup P2(1)/n, Z = 4, d(calc) = 1.903 g/cm(3), R = 0.0606. The crystal s tructure was shown to be layered with the alternating layers of three types Two of them have the same composition (C-60 TMTSF) but different interorientation of molecules in a layer and different number of shor tened contacts C...C and C...Se. The third layer consists of benzene m olecules. The: energy of intermolecular interactions C-60...TMTSF was estimated by ab initio calculations. The TMTSF molecule has a ''boat'' conformation.