Information card for entry 1569355

Structure parameters

• Chemical name: Qx-o-4F
• Formula: C104 H110 F6 N8 O2 S4
• Calculated formula: C105.154 H111.154 Cl3.462 F6 N8 O2 S4
• Title of publication: Selective halogenation of central and end-units of nonfullerene acceptors enables enhanced molecular packing and photovoltaic performance
• Authors of publication: Xie, Meiling; Shi, Yanan; Zhu, Lingyun; Zhang, Jianqi; Cheng, Qian; Zhang, Hao; Yan, Yangjun; Zhu, Mingquan; Zhou, Huiqiong; Lu, Kun; Wei, Zhixiang
• Journal of publication: Energy & Environmental Science
• Year of publication: 2023
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 3543 - 3551
• a: 22.0344 ± 0.0004 Å
• b: 27.1704 ± 0.0004 Å
• c: 38.5671 ± 0.0007 Å
• α: 90°
• β: 98.0928 ± 0.0017°
• γ: 90°
• Cell volume: 22859.5 ± 0.7 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No