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CIF Information Card
Information card for 7101852
7101851 << 7101852 >> 7101853
Preview
Structure parameters
| Common name |
1,3,6,11,13,18,26,32,35,41,44,57-dodecakis(trifluoromethyl)- 1,3,6,11,13,18,26,32,35,41,44,57-dodecahydro(C!60$-I!h$)(5,6)fullerene benzene 1.5-solvate. |
| Chemical name |
1,3,6,11,13,18,26,32,35,41,44,57-dodecakis(trifluoromethyl)- 1,3,6,11,13,18,26,32,35,41,44,57-dodecahydro(C~60~-I~h~)[5,6]fullerene benzene 1.5-solvate. |
| Formula |
- C81 H9 F36 - |
| Calculated formula |
- C81 H9 F36 - |
| Title of publication |
X-ray structure and DFT study of C1-C60(CF3)12. A high-energy, kinetically-stable isomer prepared at 500 degrees C. |
| Authors of publication |
Kareev, Ivan E; Shustova, Natalia B; Peryshkov, Dmitry V; Lebedkin, Sergey F; Miller, Susie M; Anderson, Oren P; Popov, Alexey A; Boltalina, Olga V; Strauss, Steven H |
| Journal of publication |
Chemical communications (Cambridge, England) |
| Year of publication |
2007 |
| Journal issue |
16 |
| Pages of publication |
1650 - 1652 |
| a |
13.3366 ± 0.0003 Å |
| b |
19.2741 ± 0.0005 Å |
| c |
22.5169 ± 0.0006 Å |
| α |
86.81 ± 0.002° |
| β |
88.954 ± 0.002° |
| γ |
85.636 ± 0.002° |
| Cell volume |
5761.7 ± 0.3 Å3 |
| Cell temperature |
100 ± 2 K |
| Ambient diffraction temperature |
100 ± 2 K |
| Sample thermal history |
prepared at 500 degrees C |
| Number of distinct elements |
3 |
| Hermann-Mauguin symmetry space group |
P -1 |
| Hall symmetry space group |
-P 1 |
| Residual factor for all reflections |
0.0897 |
| Residual factor for observed reflections |
0.0561 |
| Weighted residual factors for the observed reflections |
0.1394 |
| Weighted residual factors for all reflections included in the refinement |
0.157 |
| Goodness-of-fit parameter for observed reflections |
1.063 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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