Information card for entry 4133952

Structure parameters

• Formula: C79 H40 Si2
• Calculated formula: C79 H40 Si2
• 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: 15.31234 ± 0.00006 Å
• b: 13.83765 ± 0.00006 Å
• c: 23.82042 ± 0.00013 Å
• α: 90°
• β: 98.3057 ± 0.0004°
• γ: 90°
• Cell volume: 4994.29 ± 0.04 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No