Crystal and Molecular Structure of a New Complex of 60Fullerene, 2(C60)#xB7;2(TMTSF)#xB7;(C6H6)

摘要

A new molecular complex of 60fullerene with composition 2(C60)#xB7;2(TMTSF)#xB7;(C6H6) was synthesized. The structure and composition of the complex were found by an x-ray study. Crystal data: 2(C60)2(C10H12Se4)(C6H6), M = 2415.4, monoclinic, a = 19.388(4), b = 13.410(2), c = 32.467(6) A, #x3B2; = 92.71(2)#xB0;, V = 8432(3) #x226;3, space group P21/n, Z = 4, dcalc= 1.903 g/cm3, R = 0.0606. The crystal structure was shown to be layered with the alternating layers of three types. Two of them have the same composition (C60, TMTSF) but different interorientation of molecules in a layer and different number of shortened contacts C#x2026;C and C#x2026;Se. The third layer consists of benzene molecules. The energy of intermolecularinteractionsC60#x2026;. TMTSF was estimated by ab initio calculations. The TMTSF molecule has a #x201C;boat#x201D; conformation.