Information card for entry 2211399

Structure parameters

• Common name: 2,5-diamino-thiophene-3,4-dicarboxylic acid diethyl ester
• Chemical name: diethyl 2,5-diaminothiophene-3,4-dicarboxylate
• Formula: C10 H14 N2 O4 S
• Calculated formula: C10 H14 N2 O4 S
• SMILES: s1c(N)c(c(c1N)C(=O)OCC)C(=O)OCC
• Title of publication: Hydrogen-bonded network of diethyl 2,5-diaminothiophene-3,4-dicarboxylate
• Authors of publication: Bourgeaux, Marie; Vomsheid, Sophie; Skene, W. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5529 - o5531
• a: 9.5306 ± 0.0003 Å
• b: 8.8206 ± 0.0003 Å
• c: 15.5518 ± 0.0005 Å
• α: 90°
• β: 105.963 ± 0.001°
• γ: 90°
• Cell volume: 1256.96 ± 0.07 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.0447
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes