Information card for entry 2211114

Structure parameters

• Chemical name: (Z)-3-(4-methylphenyl)-2-(3-thienyl)acrylonitrile
• Formula: C14 H11 N S
• Calculated formula: C14 H11 N S
• SMILES: s1cc(cc1)/C(=C/c1ccc(C)cc1)C#N
• Title of publication: (<i>Z</i>)-3-(4-Methylphenyl)-2-(3-thienyl)acrylonitrile
• Authors of publication: Cobo, Debora; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5179 - o5180
• a: 13.7415 ± 0.0003 Å
• b: 10.8492 ± 0.0003 Å
• c: 8.0238 ± 0.0002 Å
• α: 90°
• β: 106.439 ± 0.002°
• γ: 90°
• Cell volume: 1147.32 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0426
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes