Information card for entry 2238415

Structure parameters

• Formula: C4 H6 N4 O4
• Calculated formula: C4 H6 N4 O4
• SMILES: OC(=O)C(=O)[O-].[nH]1c(N)[nH+]cn1
• Title of publication: 5-Amino-1<i>H</i>-1,2,4-triazol-4-ium hydrogen oxalate
• Authors of publication: Essid, Manel; Marouani, Houda; Al-Deyab, Salem S.; Rzaigui, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1279
• a: 23.093 ± 0.004 Å
• b: 23.093 ± 0.004 Å
• c: 6.603 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3049.5 ± 1.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes