Information card for entry 4003484

Structure parameters

• Formula: C18 H12 O4 S4
• Calculated formula: C18 H12 O4 S4
• SMILES: c1(c2c(ccs2)C(=O)OC)cc2c(cc(c3c(ccs3)C(=O)OC)s2)s1
• Title of publication: Influence of Covalent and Noncovalent Backbone Rigidification Strategies on the Aggregation Structures of a Wide-Band-Gap Polymer for Photovoltaic Cells
• Authors of publication: Li, Sunsun; Zhao, Wenchao; Zhang, Jianqi; Liu, Xiaoyu; Zheng, Zhong; He, Chang; Xu, Bowei; Wei, Zhixiang; Hou, Jianhui
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 6.0661 ± 0.0002 Å
• b: 7.2535 ± 0.0003 Å
• c: 10.8143 ± 0.0004 Å
• α: 72.49 ± 0.004°
• β: 86.288 ± 0.003°
• γ: 69.213 ± 0.003°
• Cell volume: 423.78 ± 0.03 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2893
• Weighted residual factors for all reflections included in the refinement: 0.3011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No