Information card for entry 4021715

Structure parameters

• Formula: C84.5 H52 O13 S5
• Calculated formula: C84.5 H52 O13 S5
• 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: 13.301 ± 0.003 Å
• b: 14.292 ± 0.003 Å
• c: 18.349 ± 0.004 Å
• α: 99.32 ± 0.03°
• β: 94.56 ± 0.03°
• γ: 108.96 ± 0.03°
• Cell volume: 3222.5 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No