Crystal and Molecular Structure of a New Complex of [60]Fullerene, 2(C60)·2(TMTSF)·(C6H6)
Titel:
Crystal and Molecular Structure of a New Complex of [60]Fullerene, 2(C60)·2(TMTSF)·(C6H6)
Auteur:
Konovalikhin, S. V. Dyachenko, O. A. Shilov, G. V. Spitsyna, N. G. Yagubskii, E. B.
Verschenen in:
Fullerenes, nanotubes & carbon nanostructures
Paginering:
Jaargang 6 (1998) nr. 3 pagina's 563-575
Jaar:
1998-05-01
Inhoud:
A new molecular complex of [60]fullerene with composition 2(C60)·2(TMTSF)·(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, β = 92.71(2)°, V = 8432(3) A˙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…C and C…Se. The third layer consists of benzene molecules. The energy of intermolecular interactions C60…. TMTSF was estimated by ab initio calculations. The TMTSF molecule has a “boat” conformation.