Information card for entry 2225061

Structure parameters

• Chemical name: 2,2'-(4-Amino-4<i>H</i>-1,2,4-triazole-3,5-diyl)diphenol
• Formula: C14 H12 N4 O2
• Calculated formula: C14 H12 N4 O2
• SMILES: c1(ccccc1c1nnc(c2ccccc2O)n1N)O
• Title of publication: 2,2'-(4-Amino-4<i>H</i>-1,2,4-triazole-3,5-diyl)diphenol
• Authors of publication: Chen, Sheng-Hui; Zhang, Gao-Yong; Dong, Jin-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o330
• a: 8.262 ± 0.002 Å
• b: 9.384 ± 0.003 Å
• c: 15.919 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1234.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes