Information card for entry 4337053

Structure parameters

• Formula: C88 Cl22.05
• Calculated formula: C88 Cl22.047
• SMILES: ClC12c3c4c5C6(Cl)c7c1c1c8C2(Cl)C2c3c3c9c4c4c%10c5C5(Cl)C6(Cl)c6c7c7c1c1c%11c8C8(Cl)C=2C2(Cl)c3c3c%12c9c9c4c4C%10(Cl)C%10(Cl)C5(Cl)c5c6c6c7c7C1(Cl)C1=C%13C%11(Cl)c%11c8c2c2C3(Cl)C3C%12(Cl)c8c9c9c4C4(Cl)C%10(Cl)c5c5c6c6c7C1(Cl)c1c7C%13(Cl)c%11c2C2(Cl)C=3C3(Cl)c8c8c9C4(Cl)c5c4c6c1c(C84Cl)c3c72
• Title of publication: Cage Shrinkage of Fullerene via a C2 Loss: from IPR C90(28)Cl24 to Nonclassical, Heptagon-Containing C88Cl22/24
• 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: 2013
• Journal volume: 52
• Pages of publication: 13821 - 13823
• a: 12.5461 ± 0.0009 Å
• b: 14.583 ± 0.001 Å
• c: 19.408 ± 0.001 Å
• α: 106.232 ± 0.004°
• β: 93.548 ± 0.005°
• γ: 112.024 ± 0.005°
• Cell volume: 3104.6 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.85507 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No