Information card for entry 2014727

Structure parameters

• Chemical name: (Z)-3-[1-(4-tert-Butylbenzyl)-1H-indol-3-yl]-2-(3-thienyl)acrylonitrile
• Formula: C26 H24 N2 S
• Calculated formula: C26 H24 N2 S
• SMILES: N#CC(=C\c1cn(c2c1cccc2)Cc1ccc(cc1)C(C)(C)C)/c1cscc1
• Title of publication: (<i>Z</i>)-3-(1<i>H</i>-Indol-3-yl)-2-(3-thienyl)acrylonitrile and (<i>Z</i>)-3-[1-(4-<i>tert</i>-butylbenzyl)-1<i>H</i>-indol-3-yl]-2-(3-thienyl)acrylonitrile
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o78 - o80
• a: 25.4535 ± 0.0004 Å
• b: 6.2152 ± 0.0001 Å
• c: 28.1787 ± 0.0004 Å
• α: 90°
• β: 102.797 ± 0.001°
• γ: 90°
• Cell volume: 4347.1 ± 0.12 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes