Information card for entry 2201780

Structure parameters

• Chemical name: (Z)-3-[(1-Methylethyl)thiomethylene]-4-phenyl-1,4-pentadiene- 1,1,2-tricarbonitrile
• Formula: C18 H15 N3 S
• Calculated formula: C18 H15 N3 S
• SMILES: S(\C=C(C(=C(C#N)C#N)C#N)\C(=C)c1ccccc1)C(C)C
• Title of publication: (<i>Z</i>)-3-[(1-Methylethyl)thiomethylene]-4-phenyl-1,4-pentadiene-1,1,2-tricarbonitrile
• Authors of publication: Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Kreutzer, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o92 - o93
• a: 10.766 ± 0.003 Å
• b: 8.243 ± 0.002 Å
• c: 18.47 ± 0.005 Å
• α: 90°
• β: 93.37 ± 0.02°
• γ: 90°
• Cell volume: 1636.3 ± 0.8 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes