Information card for entry 1516741

Structure parameters

• Formula: C17 H12 O3 S2
• Calculated formula: C17 H12 O3 S2
• SMILES: s1c2C(=O)c3sccc3c3c(c2cc1)cc(OC)c(OC)c3
• Title of publication: Aromaticity in Tropone-Containing Polythiophene
• Authors of publication: Sugiyasu, Kazunori; Song, Changsik; Swager, Timothy M.
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 17
• Pages of publication: 5598
• a: 11.2885 ± 0.0005 Å
• b: 14.123 ± 0.0006 Å
• c: 17.4374 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2780 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No