Information card for entry 1568474

Structure parameters

• Formula: C30 H42 N4 O4 S2
• Calculated formula: C30 H42 N4 O4 S2
• SMILES: c1(c2cnc(c3c(ccs3)NC(=O)OC[C@@H](CCCC)CC)cn2)sccc1NC(=O)OC[C@H](CCCC)CC
• 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: 5.177 ± 0.0004 Å
• b: 10.4037 ± 0.0011 Å
• c: 15.1011 ± 0.0011 Å
• α: 100.491 ± 0.004°
• β: 97.244 ± 0.004°
• γ: 96.51 ± 0.004°
• Cell volume: 785.58 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1086
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.3007
• Weighted residual factors for all reflections included in the refinement: 0.3232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.356
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No