Information card for entry 4027931

Structure parameters

• Formula: C83 H22 O3
• Calculated formula: C83 H22 O3
• SMILES: O1C(=O)c2c3C45C6([C@H](C=C[C@H]4c4ccccc4)c4ccccc4)c4c7c(c8c9c1c1c2c2c%10c%11c1c1c9c9c8c8c7c7c%12c4c4c5c5c3c2c2c%10c3c%10c%13c%14c(c9c9c8c7c7c8c%12c4c4c5c2c2c4c8c(c7c%149)c%13c32)c1c%11%10)C6=O.c1(ccccc1)C.O1C(=O)c2c3C45C6([C@@H](C=C[C@@H]4c4ccccc4)c4ccccc4)c4c7c(c8c9c1c1c2c2c%10c%11c1c1c9c9c8c8c7c7c%12c4c4c5c5c3c2c2c%10c3c%10c%13c%14c(c9c9c8c7c7c8c%12c4c4c5c2c2c4c8c(c7c%149)c%13c32)c1c%11%10)C6=O.c1(ccccc1)C
• 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: 16.947 ± 0.004 Å
• b: 15.195 ± 0.003 Å
• c: 18.824 ± 0.004 Å
• α: 90°
• β: 114.551 ± 0.004°
• γ: 90°
• Cell volume: 4409.1 ± 1.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.2842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.683
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No