Information card for entry 2014557

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: 9.167 ± 0.0018 Å
• b: 13.023 ± 0.003 Å
• c: 12.172 ± 0.002 Å
• α: 90°
• β: 93.97 ± 0.03°
• γ: 90°
• Cell volume: 1449.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes