Information card for entry 7016977

Structure parameters

• Formula: C76 Cl28
• Calculated formula: C76 Cl28
• SMILES: ClC12c3c4c5c6c1c1c7c8c6c6c9c5c5c%10c4c4c%11c3C3(Cl)C%12=C%13C%14(Cl)C(C1(Cl)C2%12Cl)=C1C7(Cl)C2(Cl)C7(Cl)C8(Cl)C6(Cl)C6(Cl)C8(Cl)C9(Cl)C5(Cl)C5(Cl)C9(Cl)C%10(Cl)C4(Cl)C4(Cl)C%10=C%12C%15(Cl)C(=C3C%13(Cl)C3(Cl)C%13=C%14C1(Cl)c1c2c2c7c6c6c8c5c5c9c4c4C%12(Cl)C7(Cl)C(=C%153)C%13(Cl)c1c1C7(Cl)c4c5c6c21)C%11%10Cl
• Title of publication: C(76) fullerene chlorides and cage transformations. Structural and theoretical study.
• Authors of publication: Ioffe, Ilya N.; Mazaleva, Olga N.; Chen, Chuanbao; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 41
• Pages of publication: 11005 - 11011
• a: 11.575 ± 0.001 Å
• b: 27.495 ± 0.002 Å
• c: 22.182 ± 0.001 Å
• α: 90°
• β: 100.169 ± 0.008°
• γ: 90°
• Cell volume: 6948.6 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.233
• Residual factor for significantly intense reflections: 0.1777
• Weighted residual factors for significantly intense reflections: 0.3943
• Weighted residual factors for all reflections included in the refinement: 0.421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No