Information card for entry 4110878

Structure parameters

• Formula: C68 H5 F12 O
• Calculated formula: C68 F12 O
• Title of publication: Thermally Stable Perfluoroalkylfullerenes with the Skew-Pentagonal-Pyramid Pattern: C60(C2F5)4O, C60(CF3)4O, and C60(CF3)6
• Authors of publication: Ivan E. Kareev; Natalia B. Shustova; Igor V. Kuvychko; Sergey F. Lebedkin; Susie M. Miller; Oren P. Anderson; Alexey A. Popov; Steven H. Strauss; Olga V. Boltalina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12268 - 12280
• a: 40.2225 ± 0.0008 Å
• b: 10.1706 ± 0.0003 Å
• c: 20.177 ± 0.0004 Å
• α: 90°
• β: 114.193 ± 0.001°
• γ: 90°
• Cell volume: 7529.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No