Information card for entry 2237049

Structure parameters

• Chemical name: Diethyl 3,4-dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
• Formula: C14 H16 O4 S2
• Calculated formula: C14 H16 O4 S2
• SMILES: s1c2sc(c(c2c(c1C(=O)OCC)C)C)C(=O)OCC
• Title of publication: Diethyl 3,4-dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
• Authors of publication: Akkurt, Mehmet; Kennedy, Alan R.; Younes, Sabry H. H.; Mohamed, Shaaban K.; Miller, Gary J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3332 - o3333
• a: 7.3497 ± 0.0003 Å
• b: 8.472 ± 0.0004 Å
• c: 12.8629 ± 0.0005 Å
• α: 102.77 ± 0.003°
• β: 99.545 ± 0.003°
• γ: 107.779 ± 0.004°
• Cell volume: 719.96 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes