Information card for entry 4033988

Structure parameters

• Formula: C71 H12 O3 S2
• Calculated formula: C71 H12 O3 S2
• SMILES: O=C(OC)c1cc(C23c4c5C6(c7c2c2c8c9c3c3c4c4c%10c5c5c6c6c%11c7c2c2c7c%11c%11c6c6c5c5c%10c%10c4c4c3c3c9c9c8c2c2c7c7c%11c8c6c5c5c%10c6c4c3c3c9c2c2c7c8c5c6c32)C)ccc1OC.S=C=S
• 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: 10.1156 ± 0.0002 Å
• b: 13.4679 ± 0.0003 Å
• c: 28.2219 ± 0.0005 Å
• α: 90°
• β: 89.999 ± 0.002°
• γ: 90°
• Cell volume: 3844.84 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1454
• Residual factor for significantly intense reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.3397
• Weighted residual factors for all reflections included in the refinement: 0.3519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No