Information card for entry 2240770

Structure parameters

• Chemical name: 4-Amino-3-(3-methyl-5-phenyl-1<i>H</i>-pyrazol-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C12 H12 N6 S
• Calculated formula: C12 H12 N6 S
• SMILES: S=C1NN=C(n2nc(cc2c2ccccc2)C)N1N
• Title of publication: Crystal structure of 4-amino-3-(3-methyl-5-phenyl-1<i>H</i>-pyrazol-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o417
• a: 11.3278 ± 0.0004 Å
• b: 8.397 ± 0.0003 Å
• c: 15.4427 ± 0.0005 Å
• α: 90°
• β: 109.053 ± 0.001°
• γ: 90°
• Cell volume: 1388.43 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes