Information card for entry 1575635

Structure parameters

• Chemical name: QX-Cl
• Formula: C86 H91 Cl F4 N8 O2 S4
• Calculated formula: C86 H91 Cl F4 N8 O2 S4
• Title of publication: Dispersion effect of chlorination-induced intermolecular stacking optimization of small-molecule acceptors for high-performance organic solar cells
• Authors of publication: Hu, Kewei; Ge, Yu; Yang, Hang; Xu, Yue; Qian, Jiahao; Zhu, Xuncheng; Wu, Yue; Cui, Chaohua; Li, Yongfang
• Journal of publication: Energy & Environmental Science
• Year of publication: 2025
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 9194 - 9204
• a: 24.281 ± 0.018 Å
• b: 23.137 ± 0.015 Å
• c: 32.47 ± 0.02 Å
• α: 90°
• β: 106.79 ± 0.02°
• γ: 90°
• Cell volume: 17464 ± 2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2365
• Residual factor for significantly intense reflections: 0.1459
• Weighted residual factors for significantly intense reflections: 0.3053
• Weighted residual factors for all reflections included in the refinement: 0.3449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No