Information card for entry 1574095

Structure parameters

• Chemical name: CD-1
• Formula: C99 H107 Cl7 N8 O4 S4
• Calculated formula: C96 H98 Cl4 N8 O2 S4
• SMILES: Clc1cc2c(cc1Cl)C(=O)/C(C2=C(C#N)C#N)=C\c1sc2c(sc3c2n(c2c3c3c(c4c2n(c2c4sc4c2sc(/C=C2/C(c5c(C2=O)cc(Cl)c(Cl)c5)=C(C#N)C#N)/c4CCCCCCCCC)C[C@H](CCCC)CCCCCC)c(C#N)c2ccccc2c3C#N)C[C@@H](CCCC)CCCCCC)c1CCCCCCCCC
• Title of publication: “Head surgery” of polycyclic o-quinones with cyanated aromatic rings towards high electron mobility acceptors enables 19.6% efficiency in additive-free binary organic solar cells
• Authors of publication: Duan, Tainan; Wang, Jia; Zuo, Xiaochan; Zhong, Yanyi; Long, Yuhong; Wang, Peiran; Tu, Kaihuai; Zhong, Cheng; Zhang, Jiangbin; Rakitin, Oleg A.; Yao, Zhaoyang; Wan, Xiangjian; Zhao, Yan; Kan, Bin; Chen, Yongsheng
• Journal of publication: Energy & Environmental Science
• Year of publication: 2025
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 3773 - 3783
• a: 10.5853 ± 0.0018 Å
• b: 21.091 ± 0.004 Å
• c: 23.544 ± 0.005 Å
• α: 69.159 ± 0.015°
• β: 81.645 ± 0.013°
• γ: 89.253 ± 0.014°
• Cell volume: 4856 ± 1.7 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.3004
• Weighted residual factors for all reflections included in the refinement: 0.3403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No