Information card for entry 1517221

Structure parameters

• Formula: C40 H32 O3 S
• Calculated formula: C40 H32 O3 S
• SMILES: s1c(c(cc1c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(OC)cc1)C(=O)OCC
• Title of publication: One-Pot Three-Component Tandem Polymerization Toward Functional Poly(arylene thiophenylene) with Aggregation-Enhanced Emission Characteristics
• Authors of publication: Deng, Haiqin; Hu, Rongrong; Zhao, Engui; Chan, Carrie Y. K.; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 15
• Pages of publication: 4920
• a: 14.7036 ± 0.0003 Å
• b: 22.0098 ± 0.0005 Å
• c: 9.6977 ± 0.0002 Å
• α: 90°
• β: 93.016 ± 0.002°
• γ: 90°
• Cell volume: 3134.05 ± 0.12 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No