Information card for entry 2015579

Structure parameters

• Chemical name: (E)-3-(4-bromophenyl)-2-(2-thienyl)acrylonitrile
• Formula: C13 H8 Br N S
• Calculated formula: C13 H8 Br N S
• SMILES: N#CC(=C\c1ccc(cc1)Br)/c1cccs1
• Title of publication: Three substituted (<i>E</i>)-3-aryl-2-(thienyl)acrylonitriles: isolated molecules, simple hydrogen-bonded chains and hydrogen-bonded sheets
• Authors of publication: Cobo, Debora; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o550 - o553
• a: 3.8557 ± 0.0002 Å
• b: 24.0484 ± 0.0007 Å
• c: 12.5466 ± 0.0004 Å
• α: 90°
• β: 96.877 ± 0.002°
• γ: 90°
• Cell volume: 1154.99 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes