Information card for entry 2205533

Structure parameters

• Chemical name: (Z)-2-(3-Thienyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile
• Formula: C16 H15 N O3 S
• Calculated formula: C16 H15 N O3 S
• SMILES: N#CC(=C\c1cc(OC)c(c(c1)OC)OC)/c1cscc1
• Title of publication: (<i>Z</i>)-2-(3-Thienyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o933 - o935
• a: 6.9281 ± 0.0002 Å
• b: 8.6629 ± 0.0002 Å
• c: 24.3962 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1464.2 ± 0.07 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes