Information card for entry 4110310

Structure parameters

• Formula: C90 H46 Cl12 N2 O13
• Calculated formula: C90 H46 Cl12 N2 O13
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1c2c3c4c5c6c7c8c9c%10c7c7c5c5c3c1c1c3c5c7c5c%10c7c%10c9c9c%11c8c8c6c4c4c6c8c%11c8c%11c9c%10c9c%10c7c5c3c3c%10C(OOC(C)(C)C)(c9c%11C(=O)c8c6C(OOC(C)(C)C)(c24)C(=O)Nc2ccc(OC)cc2)C2=C(C13OOC(C)(C)C)C(=O)OC\2=N/c1ccc(OC)cc1
• 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: 13.586 ± 0.003 Å
• b: 17.026 ± 0.003 Å
• c: 17.336 ± 0.004 Å
• α: 87.21 ± 0.03°
• β: 77.5 ± 0.03°
• γ: 75.58 ± 0.03°
• Cell volume: 3791.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No