Information card for entry 1552951

Structure parameters

• Formula: C78 H19 N O S2
• Calculated formula: C78 H19 N O S2
• SMILES: c12c3c4c5c6c7c8C9%10C%11C%12%13c%14c(c1c1c%15c%14c%14c%16c%17c%18c%19c%20c%21c%22c%23c%20c%20c(C(c%24c%11c8c8c%11c7c5c5c(c%22c7c%22c%25c(c3c1c(c%15%17)c%25c%18c%21%22)c4c57)c%11c%23c8c%20%24)C%12%14N(c1c%13ccc(c1)C)C(=O)C)c%16%19)C%10(c26)Cc1ccccc1C9.S=C=S
• Title of publication: Regioselective electrosynthesis of tetra- and hexa-functionalized [60]fullerene derivatives with unprecedented addition patterns.
• Authors of publication: Liu, Kai-Qing; Wang, Jun-Jie; Yan, Xing-Xing; Niu, Chuang; Wang, Guan-Wu
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 384 - 388
• a: 14.2115 ± 0.0005 Å
• b: 13.2334 ± 0.0004 Å
• c: 26.4184 ± 0.0007 Å
• α: 90°
• β: 116.384 ± 0.003°
• γ: 90°
• Cell volume: 4450.9 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No