Information card for entry 1570148

Structure parameters

• Formula: C77 H56 Cl4 N8 O3 S5
• Calculated formula: C77 H56 Cl4 N8 O3 S5
• SMILES: s1c2c(sc3c4c(n(c23)CC(CCCC)CCCC)c2n(c3c5sc(c(c5sc3c2c2nsnc42)CCCCC)/C=C2/C(=C(C#N)C#N)c3c(C2=O)cc(Cl)c(Cl)c3)CC(CCCCCC)CCCC)c(c1/C=C1/C(c2c(C1=O)cc(Cl)c(Cl)c2)=C(C#N)C#N)CCCCC.CO
• Title of publication: Exploring the significance of packing modes and 3D framework sizes and utilizing three chlorine-mediated acceptors and the “like dissolves like” approach for achieving an efficiency over 19%
• Authors of publication: Lai, Hanjian; Chen, Hui; Chen, Zi-Yi; Lang, Yongwen; Zhu, Yulin; Zhang, Shi-Tong; Lai, Xue; Tan, Pu; Zhang, Yuanzhu; Yang, Bing; Li, Gang; He, Feng
• Journal of publication: Energy & Environmental Science
• Year of publication: 2023
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5944 - 5955
• a: 11.4138 ± 0.0019 Å
• b: 18.519 ± 0.004 Å
• c: 20.916 ± 0.003 Å
• α: 97.168 ± 0.011°
• β: 104.322 ± 0.009°
• γ: 107.723 ± 0.008°
• Cell volume: 3983.3 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.194
• Residual factor for significantly intense reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.3562
• Weighted residual factors for all reflections included in the refinement: 0.3802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No