Information card for entry 2014054

Structure parameters

• Common name: 2,5-Dicarbethoxy-3,4-dihydroxythiophene
• Chemical name: diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• Formula: C10 H12 O6 S
• Calculated formula: C10 H12 O6 S
• SMILES: s1c(c(O)c(O)c1C(=O)OCC)C(=O)OCC
• Title of publication: A substituted EDOT precursor: diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• Authors of publication: Faulmann, Christophe; Pullen, Anthony E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o338 - o340
• a: 8.7337 ± 0.0009 Å
• b: 19.8208 ± 0.0014 Å
• c: 13.6271 ± 0.0015 Å
• α: 90°
• β: 99.059 ± 0.013°
• γ: 90°
• Cell volume: 2329.5 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes