Information card for entry 7123026

Structure parameters

• Formula: C55 H40 S5
• Calculated formula: C55 H40 S5
• Title of publication: A general approach to non-fullerene electron acceptors based on the corannulene motif
• Authors of publication: Barát, Viktor; Budanović, Maja; Halilovic, Dzeneta; Huh, June; Webster, Richard D.; Mahadevegowda, Surendra H.; Stuparu, Mihaiela C.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.6442 ± 0.0003 Å
• b: 12.8517 ± 0.0005 Å
• c: 16.5152 ± 0.0006 Å
• α: 109.315 ± 0.0012°
• β: 97.3868 ± 0.0011°
• γ: 92.0689 ± 0.0012°
• Cell volume: 2106.89 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No