Information card for entry 2237944

Structure parameters

• Chemical name: 4-Amino-3-(3-methoxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C10 H12 N4 O S
• Calculated formula: C10 H12 N4 O S
• SMILES: S=C1NN=C(N1N)Cc1cccc(OC)c1
• Title of publication: 4-Amino-3-(3-methoxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sarojini, B. K.; Manjula, P. S.; Hegde, Gurumurthy; Kour, Dalbir; Anthal, Sumati; Gupta, Vivek K.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o728
• a: 7.458 ± 0.0003 Å
• b: 5.8006 ± 0.0002 Å
• c: 25.2817 ± 0.001 Å
• α: 90°
• β: 94.513 ± 0.004°
• γ: 90°
• Cell volume: 1090.32 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes