Information card for entry 4024839

Structure parameters

• Formula: C13 H10 O4 S2
• Calculated formula: C13 H10 O4 S2
• SMILES: c12c(cccc2)c2sc(cc2S1(=O)=O)C(=O)OCC
• Title of publication: Synthesis of Oxygenated Fused Oligothiophenes with HOF.CH3CN
• Authors of publication: Neta Shefer; Tal Harel; Shlomo Rozen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6993 - 6998
• a: 7.3767 ± 0.0013 Å
• b: 6.8003 ± 0.0012 Å
• c: 12.369 ± 0.002 Å
• α: 90°
• β: 91.419 ± 0.003°
• γ: 90°
• Cell volume: 620.3 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No