Information card for entry 2222898

Structure parameters

• Chemical name: 4-Amino-3-(<i>p</i>-tolyloxymethyl)-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)COc1ccc(cc1)C
• Title of publication: 4-Amino-3-(<i>p</i>-tolyloxymethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Vijesh, A. M.; Padaki, Mahesh; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1918 - o1919
• a: 5.9977 ± 0.0001 Å
• b: 6.4002 ± 0.0001 Å
• c: 15.5506 ± 0.0002 Å
• α: 89.352 ± 0.001°
• β: 83.157 ± 0.001°
• γ: 65.562 ± 0.001°
• Cell volume: 539.105 ± 0.015 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes