Information card for entry 4334741

Structure parameters

• Formula: C92 F36
• Calculated formula: C92 F36
• SMILES: FC(F)(F)C12c3c4c5c6c2c2c7c1c1C8(c3c3c9c4c4c%10c5C5(c%11c6c6c2c2c%12c7c7c1c1c%13c%14c%15c%16c%17c%18C%19(c%20c%21c%22c%19c%16c%16c%19C%15(c%13c7C%12(C(F)(F)F)c%19c7c%12C%13(c(c6C27C(F)(F)F)c%11C2(c(c%21c6c7c(c%10c5c26)c2c4C9(c(c4C3(C(F)(F)F)c(c%14c%174)c81)c%18C2(c%207)C(F)(F)F)C(F)(F)F)c%13c%22c%16%12)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Trifluoromethyl and Chloro Derivatives of a Higher Fullerene D2-C80(2): C80(CF3)12 and C80Cl28
• Authors of publication: Shangfeng Yang; Tao Wei; Nadezhda B. Tamm; Erhard Kemnitz; Sergey I. Troyanov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4768 - 4770
• a: 15.345 ± 0.001 Å
• b: 26.997 ± 0.001 Å
• c: 37.335 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15466.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No