Information card for entry 4026525

Structure parameters

• Formula: C70 H24 O10
• Calculated formula: C70 H24 O10
• SMILES: O=C1C2O[C@]3(OC)c4c5c6c7c(c5=O)c5[C@@]8(OC1=C1C=2[C@@]2(OOC(C)(C)C)c9c%10c%11c%12c%13c%14c%15c%16c%17c(c%11%14)c%11c%14c%17c%17c%18c(c6c%17c4c%14c3c2c%10%11)c2c3c(c%15c4c%13c6c%10c%12c9[C@]1(OOC(C)(C)C)c%10c8c1c5c(c72)c3c4c61)c%16%18)OC
• Title of publication: Preparation of a 12-Membered Open-Cage Fullerendione through Silane/Borane-Promoted Formation of Ketal Moieties and Oxidation of a Vicinal Fullerendiol
• Authors of publication: Gang Zhang; Qianyan Zhang; Zhenshan Jia; Sisi Liang; Liangbing Gan; Yuliang Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6743 - 6748
• a: 13.2045 ± 0.0018 Å
• b: 19.022 ± 0.003 Å
• c: 18.615 ± 0.003 Å
• α: 90°
• β: 98.097 ± 0.002°
• γ: 90°
• Cell volume: 4629 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No