Information card for entry 7126810

Structure parameters

• Formula: C81 H19 Cl O
• Calculated formula: C81 H19 Cl O
• SMILES: Clc1c(OCc2ccccc2)c(C)cc(C23c4c5C6(c7c2c2c8c7c7c9c6c6c5c5c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c%10c%13c%19c(c4c5%10)c3c3c2c2c4c(c%17c5c%18c(c%19c3c25)c%14%13)c2c%16c3c%15c%12c(c9c3c7c2c84)c6%11)Cc2ccccc2)c1
• Title of publication: Potassium salt promoted regioselective three-component coupling synthesis of 1,4-asymmetrical [60]fullerene bisadducts with superior electron transport properties.
• Authors of publication: Li, Fei; Shang, Yanbo; Niu, Chuang; Li, Chao; Huang, Xinmin; Xu, Guoyong; Xuan, Jun; Zhou, Hongping; Yang, Shangfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 66
• Pages of publication: 9513 - 9516
• a: 10.0045 ± 0.0017 Å
• b: 14.86 ± 0.003 Å
• c: 16.494 ± 0.003 Å
• α: 76.859 ± 0.015°
• β: 76.555 ± 0.014°
• γ: 72.955 ± 0.013°
• Cell volume: 2246.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No