Information card for entry 4105931

Structure parameters

• Formula: C10 H5 N O2 S2
• Calculated formula: C10 H5 N O2 S2
• SMILES: c12c(ccc3cccc(c13)SS2)N(=O)=O
• 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: 4.0018 ± 0.0003 Å
• b: 12.8838 ± 0.0009 Å
• c: 18.0222 ± 0.0014 Å
• α: 90°
• β: 94.511 ± 0.005°
• γ: 90°
• Cell volume: 926.32 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No