Information card for entry 4025221

Structure parameters

• Formula: C16 H12 O2 S3
• Calculated formula: C16 H12 O2 S3
• SMILES: s1ccc2c3cc(OC)c(OC)cc3c3c(Sc12)scc3
• Title of publication: Reactive Conducting Thiepin Polymers
• Authors of publication: Changsik Song; Timothy M. Swager
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 999 - 1005
• a: 12.7243 ± 0.0006 Å
• b: 7.8174 ± 0.0003 Å
• c: 14.303 ± 0.0006 Å
• α: 90°
• β: 90.712 ± 0.002°
• γ: 90°
• Cell volume: 1422.62 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0337
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No