Information card for entry 4330893

Structure parameters

• Formula: C82 Cl28.56
• Calculated formula: C82 Cl28.559
• SMILES: ClC12c3c4C5(Cl)c6c1c1c7C2(Cl)C2=C8C9(Cl)C%10C2(Cl)c3c2c3c4C4(Cl)C5=C5c%11c6c6c1c1c%12c7C8(Cl)C7(Cl)c8c9c9C%13(Cl)C=%10C2(Cl)C2=C%10C3(Cl)c3c4c4C5(Cl)C5c%11c%11c6c6c1C1(Cl)C(Cl)(C%127Cl)c7c8c8c9c9C(Cl)(C%12(Cl)C%10(Cl)c3c3c4C4(Cl)C=5C5(Cl)C%11(Cl)C%10(Cl)C6(Cl)C1(Cl)c7c1c%10c5c5C4(Cl)C3(Cl)C%12(Cl)c9c5c81)C%132Cl
• Title of publication: Skeletal Transformation of Isolated Pentagon Rule (IPR) Fullerene C82 into Non-IPR C82Cl28 with Notably Low Activation Barriers
• Authors of publication: Ilya N. Ioffe; Olga N. Mazaleva; Lev N. Sidorov; Shangfeng Yang; Tao Wei; Erhard Kemnitz; Sergey I. Troyanov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11226 - 11228
• a: 13.403 ± 0.001 Å
• b: 14.005 ± 0.001 Å
• c: 20.016 ± 0.001 Å
• α: 93.24 ± 0.01°
• β: 103.04 ± 0.01°
• γ: 113.74 ± 0.01°
• Cell volume: 3304.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No