Information card for entry 1504679

Structure parameters

• Formula: C77.5 H30 Br2 O7
• Calculated formula: C77.5 H30 Br2 O7
• SMILES: BrC12C3=C4C(=O)C5(OOC(C)(C)C)c6c7C(=O)c8c9C(OOC(C)(C)C)(C3=O)c3c1c1c%10c2c2C4(Br)c4c5c5c6c6c%11c7c8c7c8c9c3c3c1c1c9c%10c%10c2c4c2c5c4c6c5c%11c7c6c8c3c1c1c6c5c3c4c2c%10c9c13.Cc1ccccc1.Cc1ccccc1
• Title of publication: Towards the rational synthesis of norfullerenes. controlled deletion of one carbon atom from C60 and preparation of 2,5,9-trioxo-1-nor(C60-Ih)[5,6]fullerene C59(O)3 derivatives.
• Authors of publication: Yao, Jiayao; Xiao, Zuo; Gan, Liangbing; Yang, Dazhi; Wang, Zheming
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 2003 - 2006
• a: 11.1139 ± 0.0001 Å
• b: 19.6406 ± 0.0003 Å
• c: 25.1105 ± 0.0005 Å
• α: 90°
• β: 115.478 ± 0.001°
• γ: 90°
• Cell volume: 4948.17 ± 0.14 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0738
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No