Information card for entry 2007341

Structure parameters

• Chemical name: 2-(2-thienyl)-3-(5-phenyl-2-furyl)propenenitrile
• Formula: C17 H11 N O S
• Calculated formula: C17 H11 N O S
• SMILES: N#CC(=C\c1ccc(o1)c1ccccc1)/c1cccs1
• Title of publication: <i>trans</i>-2-(2-Thienyl)-3-(5-phenyl-2-furyl)propenenitrile
• Authors of publication: Lokaj, Ján; Štetinová, Jarmila; Kada, Rudolf; Kettmann, Viktor; Warda, Salam A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 787 - 788
• a: 10.456 ± 0.002 Å
• b: 11.277 ± 0.002 Å
• c: 12.676 ± 0.003 Å
• α: 90°
• β: 112.4 ± 0.03°
• γ: 90°
• Cell volume: 1381.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.1461
• Weighted residual factors for significantly intense reflections: 0.1415
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No