Crystal structure of tert-butyl-6-methyl 8,9-(1,2-[60]fullereno) tricyclo[3.2.2.02,4] non-6-ene-carboxylate with CHCl3 and hexane solvent at 120 K
Abstract
The crystal structure of the title compound was determined by X-ray diffraction at 120 K and solved by direct methods. The asymmetric unit of the P[unk] cell contains one fullerene molecule, one molecule of the solvent chloroform and one half molecule of a disordered hexane, located on a symmetry center. The [1 + 2] cycloaddition led to the known elongation of the 6-6 bond of the bridged carbon atoms. When the elongated bond of 1.589(4) Å is left out of the calculation, the average 6-6 and 5-6 bond lengths are 1.38(2) Å and 1.45(3) Å, respectively. The distortion of the fullerene cage is also described by the radial deviations from an ideal sphere, R = 3.53(3) Å in this case. This average value was obtained by calculating the center of gravity of the sphere, while leaving out the bridging atoms and their geometrical opposites to avoid bias. The bridging atoms C1 and C2 have distances of 3.860(4) Å and 3.871(4) Å from the center. Radial frequency distributions of several substituted fullerenes are compared and their bond length statistics reported.
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