Information card for entry 1504678

Structure parameters

• Formula: C80 H44 Cl N O12 S4
• Calculated formula: C80 H44 Cl N O12 S4
• SMILES: ClC12c3c4c5c6c7c8c9c%10c%11c%12c%13c9c9c%14c%13c%13c%15c%12c%12c%11c%11c%16c%10c8c8c6c3C3(OOC(C)(C)C)c8c%16C6(O)OC8(C(=C1C3=O)C1(OOC(C)(C)C)c3c%10c(c%12c(c%116)C8%10OOC(C)(C)C)c%15c6c%13c8c%14c(c5c79)c5c8c(c36)c1c2c45)C(=O)NOC(C)(C)C.S=C=S.S=C=S.OCC
• 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: 9.995 ± 0.002 Å
• b: 22.542 ± 0.005 Å
• c: 26.464 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5963 ± 2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No