Information card for entry 2239947

Structure parameters

• Chemical name: 5-[Bis(4-Ethoxyphenyl)amino]thiophene-2-carbaldehyde
• Formula: C21 H21 N O3 S
• Calculated formula: C21 H21 N O3 S
• SMILES: CCOc1ccc(cc1)N(c1ccc(cc1)OCC)c1ccc(C=O)s1
• Title of publication: Crystal structure of 5-[bis(4-ethoxyphenyl)amino]thiophene-2-carbaldehyde
• Authors of publication: Tan, Jing-Yun; Kong, Ming; Wu, Jie-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1075 - o1076
• a: 11.101 ± 0.003 Å
• b: 10.457 ± 0.003 Å
• c: 17.326 ± 0.005 Å
• α: 90°
• β: 104.473 ± 0.004°
• γ: 90°
• Cell volume: 1947.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes