Information card for entry 4505364

Structure parameters

• 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: Vanishing Polymorphism of (2E)-2-Cyano-3-[4-(Diethylamino)phenyl]prop-2-enethioamide: X-ray Structural Study and Polymorph Prediction
• Authors of publication: Timofeeva, Tatiana V.; Kinnibrugh, Tiffany; Borbulevych, Oleg Ya.; Averkiev, Boris B.; Nesterov, Vladimir N.; Sloan, Andreanne; Antipin, Mikhail Yu.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1265
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No