Information card for entry 2239167

Structure parameters

• Chemical name: 4-Amino-3-(4-hydroxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C9 H10 N4 O S
• Calculated formula: C9 H10 N4 O S
• SMILES: S=C1NN=C(N1N)Cc1ccc(O)cc1
• Title of publication: 4-Amino-3-(4-hydroxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sarojini, B. K.; Manjula, P. S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o48 - o49
• a: 4.2117 ± 0.0005 Å
• b: 6.1891 ± 0.0007 Å
• c: 10.0641 ± 0.0011 Å
• α: 100.59 ± 0.009°
• β: 94.916 ± 0.009°
• γ: 104.589 ± 0.01°
• Cell volume: 247.14 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes