Information card for entry 2013827

Structure parameters

• Chemical name: (Z)-3-(1-Methyl-1H-indol-3-yl)-2-(thiophen-3-yl)acrylonitrile
• Formula: C16 H12 N2 S
• Calculated formula: C16 H12 N2 S
• SMILES: N#CC(=C\c1cn(c2c1cccc2)C)/c1cscc1
• Title of publication: (<i>Z</i>)-3-(1-Methyl-1<i>H</i>-indol-3-yl)-2-(thiophen-3-yl)acrylonitrile
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o217 - o218
• a: 15.4031 ± 0.0008 Å
• b: 5.8621 ± 0.0004 Å
• c: 15.4902 ± 0.0009 Å
• α: 90°
• β: 113.237 ± 0.003°
• γ: 90°
• Cell volume: 1285.22 ± 0.14 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0859
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.565
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes