Information card for entry 4133951

Structure parameters

• Formula: C65 H64
• Calculated formula: C65 H64
• 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: 17.3007 ± 0.0001 Å
• b: 18.6049 ± 0.0001 Å
• c: 31.7768 ± 0.0002 Å
• α: 90°
• β: 102.475 ± 0.001°
• γ: 90°
• Cell volume: 9986.76 ± 0.11 ų
• Cell temperature: 219.97 ± 0.15 K
• Ambient diffraction temperature: 219.97 ± 0.15 K
• Number of distinct elements: 2
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No