Information card for entry 2207298

Structure parameters

• Chemical name: (E)-3-(4-Chlorophenyl)-2-(2-thienyl)acrylonitrile
• Formula: C13 H8 Cl N S
• Calculated formula: C13 H8 Cl N S
• SMILES: N#CC(=C\c1ccc(cc1)Cl)/c1cccs1
• Title of publication: (<i>E</i>)-3-(4-Chlorophenyl)-2-(2-thienyl)acrylonitrile: chains built from C—H···N hydrogen bonds
• Authors of publication: Cobo, Debora; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3639 - o3641
• a: 3.8142 ± 0.0002 Å
• b: 23.6852 ± 0.0008 Å
• c: 12.5319 ± 0.0005 Å
• α: 90°
• β: 97.216 ± 0.0016°
• γ: 90°
• Cell volume: 1123.17 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes