Information card for entry 7016980

Structure parameters

• Formula: C76 Cl33.84
• Calculated formula: C76 Cl33.826
• SMILES: ClC12c3c4c5c6c7c3C3(Cl)C8=C9C%10(Cl)C%11(Cl)C%12=C%13C(Cl)(C%14(Cl)C6(Cl)C6(Cl)C%15(Cl)c5c5c%16c4C4(Cl)C1(Cl)C1C%17=C(C23Cl)C9(Cl)C2(Cl)C%17(Cl)C3(Cl)C9(Cl)C=1C4(Cl)C1(Cl)C%16(Cl)C4(Cl)C%16=C%17C%18(Cl)C%19(Cl)C4=C1C9(Cl)c1c3c3c2c%10c2c%11c4C%13(Cl)C9(Cl)C%14=C6C6=C(C%15(Cl)C5%16Cl)C%17(Cl)C5(Cl)C6(Cl)C9(Cl)c4c4c5c%18c(c%191)c3c24)C7(Cl)C8%12Cl
• 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: 13.777 ± 0.0005 Å
• b: 19.5282 ± 0.0008 Å
• c: 24.855 ± 0.001 Å
• α: 90°
• β: 91.065 ± 0.002°
• γ: 90°
• Cell volume: 6685.8 ± 0.5 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: 0.0865
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No