Information card for entry 1574096

Structure parameters

• Chemical name: CD-2
• Formula: C90 H94 Cl4 N8 O2 S5
• Calculated formula: C90 H94 Cl4 N8 O2 S5
• SMILES: c1c2c(cc(c1Cl)Cl)C(/C(C2=O)=C/c1sc2c(sc3c4c5c(sc(c5c5c6sc7c(c(sc7c6N(c5c4N(c23)C[C@@H](CCCC)CCCCCC)C[C@@H](CCCC)CCCCCC)/C=C2/C(c3cc(c(cc3C2=O)Cl)Cl)=C(C#N)C#N)CCCCCCCCC)C#N)C#N)c1CCCCCCCCC)=C(C#N)C#N.c1c2c(cc(c1Cl)Cl)C(/C(C2=O)=C/c1sc2c(sc3c4c5c(sc(c5c5c6sc7c(c(sc7c6N(c5c4N(c23)C[C@H](CCCC)CCCCCC)C[C@H](CCCC)CCCCCC)/C=C2/C(c3cc(c(cc3C2=O)Cl)Cl)=C(C#N)C#N)CCCCCCCCC)C#N)C#N)c1CCCCCCCCC)=C(C#N)C#N
• 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: 29.131 ± 0.005 Å
• b: 22.225 ± 0.004 Å
• c: 14.008 ± 0.002 Å
• α: 90°
• β: 111.957 ± 0.011°
• γ: 90°
• Cell volume: 8411 ± 2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• 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: 0.1381
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.3007
• Weighted residual factors for all reflections included in the refinement: 0.3433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No