Information card for entry 2231043

Structure parameters

• Chemical name: 4-{[(<i>E</i>)-(3-Phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]amino}- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C12 H10 N6 S
• Calculated formula: C12 H10 N6 S
• SMILES: S=C1N(/N=C/c2c(n[nH]c2)c2ccccc2)C=NN1
• Title of publication: 4-{[(<i>E</i>)-(3-Phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Malladi, Shridhar; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1944
• a: 4.118 ± 0.0004 Å
• b: 17.9237 ± 0.0016 Å
• c: 17.0787 ± 0.0015 Å
• α: 90°
• β: 97.352 ± 0.003°
• γ: 90°
• Cell volume: 1250.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1198
• 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: Yes