Information card for entry 4105929

Structure parameters

• Formula: C12 H10 O3 S3
• Calculated formula: C12 H10 O3 S3
• SMILES: c12c(ccc3ccc(c(c13)SS(=O)S2)OC)OC
• Title of publication: Sulfur Monoxide Transfer from peri-Substituted Trisulfide-2-oxides to Dienes: Substituent Effects, Mechanistic Studies and Application in Thiophene Synthesis
• Authors of publication: Richard S. Grainger; Bhaven Patel; Benson M. Kariuki; Louise Male; Neil Spencer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5843 - 5852
• a: 10.1383 ± 0.0018 Å
• b: 6.9855 ± 0.0013 Å
• c: 17.52 ± 0.003 Å
• α: 90°
• β: 95.936 ± 0.009°
• γ: 90°
• Cell volume: 1234.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1807
• Residual factor for significantly intense reflections: 0.157
• Weighted residual factors for significantly intense reflections: 0.3872
• Weighted residual factors for all reflections included in the refinement: 0.3997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.421
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No