Information card for entry 4133948

Structure parameters

• Formula: C58 H58 Cl2
• Calculated formula: C58 H58 Cl2
• SMILES: Clc1ccc2c(c3c(c4c5c(Cl)ccc6c(c7c(c(c1c24)c56)cccc7)c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc3)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Rational Functionalization of a C₇₀ Buckybowl To Enable a C₇₀:Buckybowl Cocrystal for Organic Semiconductor Applications.
• Authors of publication: Gao, Guangpeng; Chen, Meng; Roberts, Josiah; Feng, Meng; Xiao, Chengyi; Zhang, Guowei; Parkin, Sean; Risko, Chad; Zhang, Lei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 17.8903 ± 0.0005 Å
• b: 18.0868 ± 0.0004 Å
• c: 30.1101 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9743 ± 0.4 ų
• Cell temperature: 219.99 ± 0.18 K
• Ambient diffraction temperature: 219.99 ± 0.18 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: 0.1231
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2671
• Weighted residual factors for all reflections included in the refinement: 0.2862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.931
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No