Information card for entry 2214341

Structure parameters

• Chemical name: (2Z)-2-Phenyl-3-(2,2':5',2''-terthiophen-3'-yl)acrylonitrile
• Formula: C21 H13 N S3
• Calculated formula: C21 H13 N S3
• SMILES: N#CC(=C\c1cc(sc1c1cccs1)c1cccs1)/c1ccccc1
• Title of publication: (<i>Z</i>)-2-Phenyl-3-(2,2':5',2''-terthiophen-3'-yl)acrylonitrile
• Authors of publication: Wagner, Paweł; Officer, David L.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3054 - o3055
• a: 9.167 ± 0.001 Å
• b: 19.564 ± 0.002 Å
• c: 10.424 ± 0.001 Å
• α: 90°
• β: 111.3 ± 0.01°
• γ: 90°
• Cell volume: 1741.8 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.1199
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes