Information card for entry 4033987

Structure parameters

• Formula: C75 H14 O3
• Calculated formula: C75 H14 O3
• SMILES: O(c1ccc(cc1C(=O)OC)C12c3c4C5(c6ccccc6)c6c1c1c7c8c2c2c3c3c9c4c4c5c5c%10c6c1c1c6c7c7c8c8c2c2c3c3c9c9c4c4c5c5c%10c1c1c6c6c7c7c8c2c2c3c3c9c4c4c5c1c1c6c7c2c3c41)C
• Title of publication: General One-step Synthesis of Symmetrical or Unsymmetrical 1,4-Di(organo)fullerenes from Organo(hydro)fullerenes through Direct Oxidative Arylation.
• Authors of publication: Wu, Yin-Fu; Wang, Shan-Shan; Yao, Chun-Rui; Chen, Zuo-Chang; Li, Shu-Hui; Yao, Yang-Rong; Zhang, Xue-Peng; Su, Yin; Deng, Shun-Liu; Zhang, Qianyan; Gao, Fei; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12259 - 12267
• a: 16.7603 ± 0.0003 Å
• b: 16.2554 ± 0.0002 Å
• c: 27.9643 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7618.7 ± 0.2 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No