Information card for entry 7123028

Structure parameters

• Formula: C57 H42.5 Cl6 O10.25 S5
• Calculated formula: C57 H42.5 Cl6 O10.25 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: 13.827 ± 0.0004 Å
• b: 14.0069 ± 0.0003 Å
• c: 15.7081 ± 0.0004 Å
• α: 98.1609 ± 0.0008°
• β: 105.782 ± 0.0009°
• γ: 103.314 ± 0.0008°
• Cell volume: 2780.05 ± 0.12 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No