Information card for entry 1502081

Structure parameters

• Formula: C12 H11 N O3 S2
• Calculated formula: C12 H11 N O3 S2
• SMILES: s1c(N)c(cc1c1sc(cc1)C=O)C(=O)OCC
• Title of publication: Push-pull aminobithiophenes‒highly fluorescent stable fluorophores.
• Authors of publication: Dong, Yanmei; Bolduc, Andréanne; McGregor, Nicholas; Skene, W. G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1844 - 1847
• a: 13.5461 ± 0.0007 Å
• b: 5.6788 ± 0.0003 Å
• c: 16.1132 ± 0.0008 Å
• α: 90°
• β: 92.787 ± 0.002°
• γ: 90°
• Cell volume: 1238.05 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0276
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No