Information card for entry 2014556

Structure parameters

• Chemical name: 2-cyano-3-[4-(N,N-diethylamino)phenyl]prop-2-enethioamide
• Formula: C14 H17 N3 S
• Calculated formula: C14 H17 N3 S
• SMILES: S=C(N)/C(=C/c1ccc(N(CC)CC)cc1)C#N
• Title of publication: Polymorphism and solvolysis of 2-cyano-3-[4-(<i>N</i>,<i>N</i>-diethylamino)phenyl]prop-2-enethioamide
• Authors of publication: Nesterov, Vladimir N.; Nesterov, Volodymyr V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o781 - o785
• a: 8.753 ± 0.003 Å
• b: 8.89 ± 0.003 Å
• c: 10.83 ± 0.004 Å
• α: 85.44 ± 0.03°
• β: 69.76 ± 0.02°
• γ: 63.65 ± 0.03°
• Cell volume: 705.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes