Information card for entry 2222635

Structure parameters

• Chemical name: 4-Amino-3-(<i>o</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)COc1ccccc1C
• Title of publication: 4-Amino-3-(<i>o</i>-tolyloxymethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Liew, Wei-Ching; 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: o1910 - o1911
• a: 8.6908 ± 0.0001 Å
• b: 22.2551 ± 0.0003 Å
• c: 11.3771 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2200.5 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes