Information card for entry 2010513

Structure parameters

• Formula: C13 H12 N2 O S
• Calculated formula: C13 H12 N2 O S
• SMILES: S=C(N)C(=C/C=C/c1ccc(OC)cc1)/C#N
• Title of publication: <i>trans</i>,<i>trans</i>-2-Cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
• Authors of publication: Nesterov, Vladimir N.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.; Clark, Ronald D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 88 - 89
• a: 6.459 ± 0.0013 Å
• b: 15.662 ± 0.003 Å
• c: 12.276 ± 0.003 Å
• α: 90°
• β: 95.51 ± 0.03°
• γ: 90°
• Cell volume: 1236.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.167
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.306
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections: 1.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No