Information card for entry 4110311

Structure parameters

• Formula: C72 H18 Br Cl2 N O8 S2
• Calculated formula: C72 H18 Br Cl2 N O8 S2
• SMILES: Brc1ccc(/N=C/2OC(=O)C3=C2C2(O)c4c5C(=O)c6c7C(=O)c8c9C(=O)c%10c%11C3(OOC(C)(C)C)c3c2c2c4c4c%12c5c6c5c6c7c8c7c8c9c%10c9c%10c%11c3c3c2c2c4c4c%12c5c5c6c7c6c8c9c7c%10c3c2c2c4c5c6c72)cc1.C(=S)=S.C(CCl)Cl
• 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: 11.6078 ± 0.0003 Å
• b: 14.2697 ± 0.0004 Å
• c: 14.6697 ± 0.0004 Å
• α: 87.253 ± 0.002°
• β: 85.787 ± 0.002°
• γ: 88.37 ± 0.001°
• Cell volume: 2419.78 ± 0.11 ų
• Cell temperature: 200 ± 2 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: 0.1244
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No