Information card for entry 2231327

Structure parameters

• Chemical name: 5-Amino-1<i>H</i>-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
• Formula: C3 H5 N4 O2.5
• Calculated formula: C3 H5 N4 O2.5
• SMILES: O=C([O-])c1[nH]c([nH+]n1)N.O
• Title of publication: 5-Amino-1<i>H</i>-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
• Authors of publication: Fernandes, José A.; Liu, Bing; Tomé, João P. C.; Cunha-Silva, Luís; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2073 - o2074
• a: 6.544 ± 0.0011 Å
• b: 6.949 ± 0.0008 Å
• c: 12.0723 ± 0.0017 Å
• α: 93.976 ± 0.007°
• β: 105.012 ± 0.009°
• γ: 99.703 ± 0.008°
• Cell volume: 518.96 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes