Information card for entry 2220251

Structure parameters

• Chemical name: 4-Amino-3-(4-hydroxyphenyl)-1H-1,2,4-triazol-5(4H)-one
• Formula: C8 H8 N4 O2
• Calculated formula: C8 H8 N4 O2
• SMILES: Oc1ccc(C2=NNC(=O)N2N)cc1
• Title of publication: 4-Amino-3-(4-hydroxyphenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Shi, Kai-Ge; Yang, Guang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2483
• a: 6.534 ± 0.001 Å
• b: 7.33 ± 0.001 Å
• c: 9.804 ± 0.001 Å
• α: 106.69 ± 0.01°
• β: 102.328 ± 0.009°
• γ: 106.712 ± 0.002°
• Cell volume: 407.72 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes