Information card for entry 4110312

Structure parameters

• Formula: C72 H15.65 Br Cl9 D3 N O8.83
• Calculated formula: C72 H17 Br Cl9 N O8.826
• Title of publication: Synthesis of [59]Fullerenones through Peroxide-Mediated Stepwise Cleavage of Fullerene Skeleton Bonds and X-ray Structures of Their Water-Encapsulated Open-Cage Complexes
• Authors of publication: Zuo Xiao; Jiayao Yao; Dazhi Yang; Fudong Wang; Shaohua Huang; Liangbing Gan; Zhenshan Jia; Zhongping Jiang; Xiaobing Yang; Bo Zheng; Gu Yuan; Shiwei Zhang; Zheming Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 16149 - 16162
• a: 14.3254 ± 0.0002 Å
• b: 14.6236 ± 0.0002 Å
• c: 15.6704 ± 0.0003 Å
• α: 78.9479 ± 0.0009°
• β: 67.0876 ± 0.0009°
• γ: 62.6231 ± 0.0007°
• Cell volume: 2684.79 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No