Information card for entry 2207075

Structure parameters

• Chemical name: 4-Amino-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
• Formula: C8 H8 N4 O S
• Calculated formula: C8 H8 N4 O S
• SMILES: S=C1NN=C(N1N)c1ccccc1O
• Title of publication: 4-Amino-5-(2-hydroxyphenyl)-2<i>H</i>-1,2,4-triazole-3(4<i>H</i>)-thione
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3214 - o3216
• a: 12.0231 ± 0.0019 Å
• b: 5.7685 ± 0.0008 Å
• c: 14.434 ± 0.002 Å
• α: 90°
• β: 114.393 ± 0.011°
• γ: 90°
• Cell volume: 911.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes