Information card for entry 4334742

Structure parameters

• Formula: C80 Cl28.15
• Calculated formula: C80 Cl28.155
• SMILES: ClC12c3c4C5(Cl)c6c1c1C7=C2C2(Cl)C8(Cl)c3c3c9c4C4=C5C5(Cl)C%10(Cl)c6c6c1c1c%11C7(Cl)C7(Cl)C2=C2C8(Cl)C8(Cl)c3c3c%12c9c9C4(Cl)C4(Cl)C5=C5C%10(Cl)C%10(Cl)c6c6c1c1c%13c%11C7(Cl)C7(Cl)C2=C2C8(Cl)C3(Cl)C3c8c%12c%11c9C4(Cl)C4(Cl)C5=C5C%10(Cl)C6(Cl)C6c1c1c9C(Cl)(c8c8c%11C4(Cl)C5(Cl)C=6C18Cl)C=3C2(Cl)C7(Cl)c%139
• 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: 14.511 ± 0.001 Å
• b: 43.534 ± 0.003 Å
• c: 20.824 ± 0.001 Å
• α: 90°
• β: 98.605 ± 0.008°
• γ: 90°
• Cell volume: 13006.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.87933 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No