Information card for entry 7109695

Structure parameters

• Formula: C102 Cl20
• Calculated formula: C102 Cl20
• SMILES: ClC12c3c4c5c6c7c8C9(Cl)C%10=C6c6c%11C5(Cl)C1(Cl)c1c5C2(Cl)C2(Cl)c%12c%13c%14c%15c(c%16c4c7c4c7c8C8(Cl)c%17c9c9C%10(Cl)c%10c6c6c(c%111)c1c5c5c2(Cl)c%13(Cl)C2(Cl)C%11(Cl)c%14c%13c%14c%15c%15c%16c4c4C7(Cl)c7c8c8c%17c%16c9C9(Cl)c%10c%10c6c6c1c(c1C%11(Cl)C%13(Cl)c%11c%13c%14c%14c%15c4C4(Cl)c7c7c8C8(Cl)C%16(Cl)c%15c9c%10c9c6c1c%11c1c6c%13c(c%144)C7(Cl)c6c8c%15c91)c52)c3%12
• Title of publication: The first structural confirmation of a C/102 fullerene as C'102Cl/20 containing a non-IPR carbon cage
• Authors of publication: Shangfeng Yang; Tao Wei; Song Wang; Daria V. Ignat'eva; Erhard Kemnitz; Sergey I. Troyanov
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7944
• a: 10.465 ± 0.001 Å
• b: 29.395 ± 0.003 Å
• c: 21.868 ± 0.002 Å
• α: 90°
• β: 100.23 ± 0.01°
• γ: 90°
• Cell volume: 6620.1 ± 1.1 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: 0.1906
• Residual factor for significantly intense reflections: 0.1625
• Weighted residual factors for significantly intense reflections: 0.3811
• Weighted residual factors for all reflections included in the refinement: 0.4109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No