Information card for entry 4347966

Structure parameters

• Formula: C108 Cl12
• Calculated formula: C108 Cl12
• SMILES: ClC12c3c4c5c6c7c8c4c1c1c4c8c8c9c7c7c%10c6c6c%11c5c5c3C3(Cl)C%12(Cl)c5c5c%11c%11c%13c6c6c%10C%10(Cl)C7=C7c9c9c%14c8c8c4C4(Cl)C1(Cl)c1c2c3c2c3c%12c%12c5c5C%11(Cl)c%11c%15C%13(Cl)C6(Cl)c6c%10c%10C7(Cl)C9(Cl)c7c9c%14c%13C8(Cl)c8c4c4c1c2c1c3c2c%12c3c5c%11c5c%11c%15c6c6c%10c7c7c%10c9c9c%13c8c8c4c1c1c8c9c4c%10c(c%11c67)c5c3c4c21
• Title of publication: New Giant Fullerenes Identified as Chloro Derivatives: Isolated-Pentagon-Rule C108(1771)Cl12 and C106(1155)Cl24 as well as Nonclassical C104Cl24.
• Authors of publication: Wang, Song; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 5741 - 5743
• a: 11.381 ± 0.001 Å
• b: 14.734 ± 0.001 Å
• c: 20.5 ± 0.001 Å
• α: 71.256 ± 0.007°
• β: 74.043 ± 0.01°
• γ: 70.057 ± 0.01°
• Cell volume: 3006.8 ± 0.4 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: 0.255
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No