Information card for entry 4108376

Structure parameters

• Formula: C75 H36 Br N O8
• Calculated formula: C75 H36 Br N O8
• SMILES: O(OC(C)(C)C)C12c3c4n5C6(Br)c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c(c1c1C%18(c3c5C3(OOC(C)(C)C)c5c6c8c6c%10c8c%12c%14c%10c%12c%15c%17c1c1c%18c3c3c5c6c8c%10c3c%121)OOC(C)(C)C)c1c2c2C4(OOC(C)(C)C)c7c3c9c%11c4c%13c%16c1c4c23
• Title of publication: Preparation of Azafullerene Derivatives from Fullerene-Mixed Peroxides and Single Crystal X-ray Structures of Azafulleroid and Azafullerene
• Authors of publication: Gaihong Zhang; Shaohua Huang; Zuo Xiao; Quan Chen; Liangbing Gan; Zheming Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12614 - 12615
• a: 21.7515 ± 0.0003 Å
• b: 22.0969 ± 0.0005 Å
• c: 10.217 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4910.71 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No