High-resolution X-ray powder diffraction structure determination of C60F48

Whereas previously reported X-ray powder diffraction experiments could be interpreted using an isotropic spherical two-shell model, our recently obtained data cannot. Rather, they were Rietveld-analyzed using three distinct anisotropic models for the C60F48 molecule featuring the S-6, D-3 and T-h molecular symmetries, respectively. The best fit was obtained for the D3 model, which is consistent with the F-19 NMR characterization of our sample. The chi(2) dependence upon the Euler angles of the (CF48)-F-60 molecule is found to be substantial. The unit