Information card for entry 4021714

Structure parameters

• Formula: C81 H46 Cl4 O12
• Calculated formula: C81 H46 Cl4 O12
• SMILES: ClC(Cl)(Cl)Cl.O1C23C4(OOC(C)(C)C)c5c6c7c8c9c%10c%11c%12c%13c%14c%11c8c8c7c7c5C5(OOC(C)(C)C)c%11c7c7c8c%14c8c%14c%13c%13c%15c%12c%12c%10c%10c%16c%17c%12c%15c%12c%15c%13c%14c%13c(c78)c%11C7(OOC(C)(C)C)c%13c%15C8(O)c%12c%17C(OOC(C)(C)C)(c%16c4c6c9%10)C12C8(OOC(C)(C)C)C7=C35
• Title of publication: Lewis Acid Promoted Preparation of Isomerically Pure Fullerenols from Fullerene Peroxides C~60~(OOt-Bu)~6~ and C~60~(O)(OOt-Bu)~6~
• Authors of publication: Fudong Wang; Zuo Xiao; Zhipeng Yao; Zhenshan Jia; Shaohua Huang; Liangbing Gan; Jiang Zhou; Gu Yuan; Shiwei Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4374 - 4382
• a: 24.233 ± 0.005 Å
• b: 13.861 ± 0.003 Å
• c: 18.487 ± 0.004 Å
• α: 90°
• β: 107.5 ± 0.03°
• γ: 90°
• Cell volume: 5922 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1739
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No