Information card for entry 2215077

Structure parameters

• Chemical name: 4-Amino-3,5-bis(1-hydroxyethyl)-4H-1,2,4-triazole
• Formula: C4 H8 N4 O2
• Calculated formula: C4 H8 N4 O2
• SMILES: n1nc(n(N)c1CO)CO
• Title of publication: 4-Amino-3,5-bis(1-hydroxyethyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Kao-Zhen Li; Qing-Peng He; Rong-Shan Li; Da-Qi Wang; Ze-Hua Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3908 - o3908
• a: 8.7936 ± 0.0017 Å
• b: 8.8609 ± 0.0018 Å
• c: 16.058 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1251.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes