Information card for entry 2231783

Structure parameters

• Chemical name: Diethyl 2,5-bis[(1<i>E</i>)-(1<i>H</i>-pyrrol-2-ylmethylidene)amino]thiophene-3,4-dicarboxylate
• Formula: C20 H20 N4 O4 S
• Calculated formula: C20 H20 N4 O4 S
• SMILES: s1c(/N=C/c2[nH]ccc2)c(c(c1/N=C/c1[nH]ccc1)C(=O)OCC)C(=O)OCC
• Title of publication: Diethyl 2,5-bis[(1<i>E</i>)-(1<i>H</i>-pyrrol-2-ylmethylidene)amino]thiophene-3,4-dicarboxylate
• Authors of publication: Dufresne, Stéphane; Skene, W. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2302
• a: 16.898 ± 0.003 Å
• b: 12.643 ± 0.003 Å
• c: 9.422 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2012.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes