Information card for entry 1550485

Structure parameters

• Formula: C67 H3 Cl O
• Calculated formula: C67 H3 Cl O
• SMILES: Clc1cc2C34c5c6c7c3c3c8c9c%10c3c3c%11c%12c(c%13c%14c%15c%12c%12c%16c%17c%18c%19c%20c%21c(c%14c(c5%13)c5c%21c%13c%14c%20c%20c%21c%22c%23c(c%18%20)c%17c%17c(c%10c%11c%12%17)c%23c9c%22c9c(c(c7c89)c%13c65)c%14%21)c%19c%15%16)C43C(=O)c2cc1
• Title of publication: Retro Baeyer‒Villiger Reaction: Electrochemical Reduction of [60]Fullerene-Fused Lactones to [60]Fullerene-Fused Ketones
• Authors of publication: Niu, Chuang; Zhou, Dian-Bing; Yang, Yong; Yin, Zheng-Chun; Wang, Guan-Wu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.1607 ± 0.0011 Å
• b: 9.8856 ± 0.0011 Å
• c: 16.4378 ± 0.0016 Å
• α: 90°
• β: 102.188 ± 0.01°
• γ: 90°
• Cell volume: 1613.9 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No