Information card for entry 1569354

Structure parameters

• Chemical name: Qx-m-4F
• Formula: C104 H110 F6 N8 O2 S4
• Calculated formula: C105 H111 Cl3 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: 24.3943 ± 0.0008 Å
• b: 14.1219 ± 0.0004 Å
• c: 29.0635 ± 0.0008 Å
• α: 90°
• β: 103.837 ± 0.003°
• γ: 90°
• Cell volume: 9721.6 ± 0.5 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No