Information card for entry 2218114

Structure parameters

• Chemical name: Diethyl 2-[(1-methyl-1<i>H</i>-pyrrol-2-yl)methyleneamino]-5-(2-thienylmethyleneamino)thiophene-3,4-dicarboxylate
• Formula: C21 H21 N3 O4 S2
• Calculated formula: C21 H21 N3 O4 S2
• SMILES: CCOC(=O)c1c(/N=C/c2cccn2C)sc(c1C(=O)OCC)/N=C/c1cccs1
• Title of publication: Diethyl 2-[(1-methyl-1<i>H</i>-pyrrol-2-yl)methyleneamino]-5-(2-thienylmethyleneamino)thiophene-3,4-dicarboxylate
• Authors of publication: Dufresne, Stéphane; Skene, W. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o782
• a: 30.7355 ± 0.0014 Å
• b: 6.9617 ± 0.0004 Å
• c: 19.5163 ± 0.0009 Å
• α: 90°
• β: 92.732 ± 0.002°
• γ: 90°
• Cell volume: 4171.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes