Information card for entry 4110879

Structure parameters

• Formula: C68 F20 O
• Calculated formula: C68 F20 O
• SMILES: C123C4=C5C6=C1C1(c7c8C2(c2c9C4(c4c%10C5(c5c%11C6(c6c1c1c7c7c%12c8c2c2c8c9c4c4c9c%10c5c5c%10c%11c6c6c1c1c7c7c%12c2c2c8c4c4c9c5c5c%10c6c1c1c7c2c4c51)C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)O3)C(C(F)(F)F)(F)F
• 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: 10.1145 ± 0.0006 Å
• b: 12.3096 ± 0.0008 Å
• c: 16.8423 ± 0.0008 Å
• α: 80.148 ± 0.003°
• β: 78.049 ± 0.003°
• γ: 74.893 ± 0.003°
• Cell volume: 1965.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.1269
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No