Information card for entry 4133949

Structure parameters

• Formula: C44 H40 Si2
• Calculated formula: C44 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: 20.2079 ± 0.0006 Å
• b: 22.8871 ± 0.0006 Å
• c: 7.4713 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3455.48 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1514
• Residual factor for significantly intense reflections: 0.1362
• Weighted residual factors for significantly intense reflections: 0.331
• Weighted residual factors for all reflections included in the refinement: 0.3447
• Goodness-of-fit parameter for all reflections included in the refinement: 2.585
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No