Information card for entry 4133950

Structure parameters

• Formula: C44 H42 Cl2 Si2
• Calculated formula: C44 H42 Cl2 Si2
• SMILES: Clc1c2c3c4c(c(c5ccc(Cl)c(c6c7c(c(c(cc1)c26)C#C[Si](CC)(CC)CC)cccc7)c35)C#C[Si](CC)(CC)CC)cccc4
• 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: 11.8645 ± 0.0002 Å
• b: 24.612 ± 0.0003 Å
• c: 14.0385 ± 0.0002 Å
• α: 90°
• β: 112.963 ± 0.002°
• γ: 90°
• Cell volume: 3774.52 ± 0.11 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No