Information card for entry 4027930

Structure parameters

• Formula: C76 H42 O13
• Calculated formula: C76 H38 O13
• SMILES: O1c2c3c4c5c6c7c8c9c%10c%11c%12c9c6c6c9c%12c%12c%13c%11c%11c%14c%10c%10c8c(c37)c3c7c%10c%14c8c%10c%11c%13c%11c%13c%12c9c9c%12c%13C%13(OOC(C)(C)C)c%11c%10C%10(OOC(C)(C)C)c8c7C(OOC(C)(C)C)(c23)C2=C%10C%13=C3C%12(OOC(C)(C)C)c(c9c56)c4C1(O)C23O.O.O
• Title of publication: Synthesis of C60(O)3: An Open-Cage Fullerene with a Ketolactone Moiety on the Orifice
• Authors of publication: Nana Xin; Xiaobing Yang; Zishuo Zhou; Jianxin Zhang; Showxin Zhang; Liangbing Gan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1157 - 1162
• a: 19.674 ± 0.004 Å
• b: 14.365 ± 0.003 Å
• c: 20.551 ± 0.004 Å
• α: 90°
• β: 99.25 ± 0.03°
• γ: 90°
• Cell volume: 5733 ± 2 ų
• Cell temperature: 143 ± 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: 0.199
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No