Information card for entry 1505826

Structure parameters

• Formula: C87 H54 O12
• Calculated formula: C87 H54 O12
• SMILES: O1C2(O)C3=C4C5C6(OOC(C)(C)C)c7c8c9c%10c%11c%12c%13c%14c%15c%11c%11c%16c%10c%10c%17c%16c%16c%18c%11c%15c%11c%15c%14c%14c%13c%13c(c9%12)c7C4(OOC(C)(C)C)c%13c4c%14c7c%15c9c%11c%18c%11c%16c%12c%17c(c6c8%10)C(OOC(C)(C)C)(c%12c6c%11c9c(c7C34OOC(C)(C)C)C16OOC(C)(C)C)C2=5.c1(ccccc1)C
• Title of publication: Preparation of fullerendione through oxidation of vicinal fullerendiol and intramolecular coupling of the dione to form hemiketal/ketal moieties.
• Authors of publication: Huang, Shaohua; Wang, Fudong; Gan, Liangbing; Yuan, Gu; Zhou, Jiang; Zhang, Shiwei
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 277 - 279
• a: 13.991 ± 0.003 Å
• b: 13.811 ± 0.003 Å
• c: 32.54 ± 0.007 Å
• α: 90°
• β: 102.17 ± 0.03°
• γ: 90°
• Cell volume: 6146 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1562
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No