Information card for entry 1564847

Structure parameters

• Formula: C90 H102 Br2 Cl2 N8 O2 S5
• Calculated formula: C90 H102 Br2 Cl2 N8 O2 S5
• Title of publication: Non-fullerene acceptors with hetero-dihalogenated terminals induce significant difference in single crystallography and enable binary organic solar cells with 17.5% efficiency
• Authors of publication: Wang, Lai; An, Qiaoshi; Yan, Lu; Bai, Hai-Rui; Jiang, Mengyun; Mahmood, Asif; Yang, Can; Zhi, Hongfu; Wang, Jin-Liang
• Journal of publication: Energy & Environmental Science
• Year of publication: 2022
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 320 - 333
• a: 16.0896 ± 0.0006 Å
• b: 17.7032 ± 0.0004 Å
• c: 17.9514 ± 0.0005 Å
• α: 107.551 ± 0.002°
• β: 114.327 ± 0.003°
• γ: 90.288 ± 0.002°
• Cell volume: 4392.9 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.2918
• Weighted residual factors for all reflections included in the refinement: 0.3188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No