High‐Resolution X‐Ray Powder Diffraction Structure Determination of C60F48
| Autor: | K. Seppelt, V. A. Davydov, A. V. Dzyabchenko, Hassan Allouchi, V. N. Agafonov, A. V. Rakhmanina, Olga V. Boltalina, Robert J. Papoular |
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| Rok vydání: | 2006 |
| Předmět: |
Materials science
Rietveld refinement Organic Chemistry Isotropy Atomic and Molecular Physics and Optics Euler angles Tetragonal crystal system Crystallography symbols.namesake Homogeneous space symbols Molecule General Materials Science Physical and Theoretical Chemistry Anisotropy Powder diffraction |
| Zdroj: | Fullerenes, Nanotubes and Carbon Nanostructures. 14:279-285 |
| ISSN: | 1536-4046 1536-383X |
| Popis: | 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 S6, D3 and Th molecular symmetries, respectively. The best fit was obtained for the D3 model, which is consistent with the 19 F NMR characterization of our sample. The χ2 dependence upon the Euler angles of the C60F48 molecule is found to be substantial. The unit cell is very nearly (if not) tetragonal and P 21/n turns out to be a satisfactory space group. |
| Databáze: | OpenAIRE |
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