Information card for entry 4515431

Structure parameters

• Formula: C170 H152 N8 O16 S4
• Calculated formula: C170 H152 N8 O16 S4
• SMILES: C1(=O)c2ccc3c4ccc5c6c4c(c4c3c2c(C(=O)N1C(CCC)CCC)c(c4)c1sc2c(c1)c(c1sc(c3c4c7c(C(=O)N(C(CCC)CCC)C4=O)ccc4c8ccc9C(=O)N(C(CCC)CCC)C(=O)c%10c9c8c(c(c74)c3)cc%10)cc1c2c1sc(cc1)c1cc2c3ccc4C(=O)N(C(CCC)CCC)C(=O)c7c4c3c(c3c2c2c1C(=O)N(C(CCC)CCC)C(=O)c2cc3)cc7)c1sc(cc1)c1cc2c3ccc4C(=O)N(C(=O)c7c4c3c(c3c2c2c1C(=O)N(C(CCC)CCC)C(=O)c2cc3)cc7)C(CCC)CCC)ccc6C(=O)N(C5=O)C(CCC)CCC
• Title of publication: Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells.
• Authors of publication: Wu, Qinghe; Zhao, Donglin; Goldey, Matthew B.; Filatov, Alexander S.; Sharapov, Valerii; Colón, Yamil J; Cai, Zhengxu; Chen, Wei; de Pablo, Juan; Galli, Giulia; Yu, Luping
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 10043 - 10052
• a: 19.6805 ± 0.0019 Å
• b: 28.502 ± 0.003 Å
• c: 22.41 ± 0.002 Å
• α: 90°
• β: 112.151 ± 0.003°
• γ: 90°
• Cell volume: 11643 ± 2 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.349
• Residual factor for significantly intense reflections: 0.2508
• Weighted residual factors for significantly intense reflections: 0.5296
• Weighted residual factors for all reflections included in the refinement: 0.5976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No