Information card for entry 1568475

Structure parameters

• Formula: C30 H41 N4 O2 S2
• Calculated formula: C30 H41 N4 O2 S2
• SMILES: C(=O)(NC[C@@H](CCCC)CC)c1c(scc1)c1cnc(c2sccc2C(=O)NC[C@H](CCCC)CC)cn1
• Title of publication: Carboxamide and carbamate substituted π-conjugated polymers: the effect of hydrogen bonding on photovoltaic properties
• Authors of publication: Yang, Wei; Zhang, Dayong; Yu, Junsheng; Zhang, Qing
• Journal of publication: Polymer Chemistry
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 839 - 847
• a: 5.1062 ± 0.0002 Å
• b: 15.6416 ± 0.0006 Å
• c: 18.7651 ± 0.0007 Å
• α: 82.251 ± 0.002°
• β: 89.811 ± 0.002°
• γ: 86.607 ± 0.002°
• Cell volume: 1482.45 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1537
• Residual factor for significantly intense reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.2796
• Weighted residual factors for all reflections included in the refinement: 0.3196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No