Information card for entry 4024841

Structure parameters

• Formula: C12 H11 N O4 S3
• Calculated formula: C12 H11 N O4 S3
• SMILES: C1(=Cc2c(c3c(C=C(S3(=O)=O)C)s2)S1(=O)=O)C.N#CC
• 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: 12.769 ± 0.002 Å
• b: 7.2172 ± 0.0013 Å
• c: 15.297 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409.7 ± 0.4 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No