Information card for entry 1567344

Structure parameters

• Formula: C104 H120 Cl4 F2 N8 O2 S4
• Calculated formula: C104 H120 Cl4 F2 N8 O2 S4
• SMILES: s1c2c(sc3c4c5nc6c(nc5c5c7sc8c(c(sc8c7n(c5c4n(c23)C[C@@H](CCCCCC)CCCCCCCC)C[C@@H](CCCCCCCC)CCCCCC)/C=C2/C(=C(C#N)C#N)c3c(C2=O)cc(Cl)c(Cl)c3)CCCCCCCCCCC)cc(F)c(F)c6)c(CCCCCCCCCCC)c1/C=C/1C(=O)c2c(cc(Cl)c(Cl)c2)C1=C(C#N)C#N
• Title of publication: Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells
• Authors of publication: Zou, Yalu; Chen, Hongbin; Bi, Xingqi; Xu, Xiaoyun; Wang, Hebin; Lin, Menglu; Ma, Zaifei; Zhang, Mingtao; Li, Chenxi; Wan, Xiangjian; Long, Guankui; Zhaoyang, Yao; Chen, Yongsheng
• Journal of publication: Energy & Environmental Science
• Year of publication: 2022
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3519 - 3533
• a: 41.303 ± 0.004 Å
• b: 41.303 ± 0.004 Å
• c: 32.517 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 48040 ± 9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.1728
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.3145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No