Information card for entry 7101852

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 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Sample thermal history: prepared at 500 degrees C
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 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