Information card for entry 1552841

Structure parameters

• Formula: C16 H12 O4 S3
• Calculated formula: C16 H12 O4 S3
• SMILES: c1c(c2c(ccs2)C(=O)OC)sc(c1)c1c(ccs1)C(=O)OC
• Title of publication: Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells
• Authors of publication: Chen, Jianhua; Wang, Lei; Yang, Jie; Yang, Kun; Uddin, Mohammad Afsar; Tang, Yumin; Zhou, Xin; Liao, Qiaogan; Yu, Jianwei; Liu, Bin; Woo, Han Young; Guo, Xugang
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 341
• a: 14.089 ± 0.002 Å
• b: 6.7932 ± 0.0013 Å
• c: 10.3076 ± 0.0017 Å
• α: 90°
• β: 124.152 ± 0.005°
• γ: 90°
• Cell volume: 816.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No