Information card for entry 2243240

Structure parameters

• Chemical name: 1,2,4-Triazolium hydrogen oxalate
• Formula: C4 H5 N3 O4
• Calculated formula: C4 H5 N3 O4
• SMILES: OC(=O)C(=O)[O-].[nH]1c[nH+]nc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
• Authors of publication: Ponjan, Nutcha; Aroonchat, Purita; Chainok, Kittipong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 137 - 140
• a: 5.592 ± 0.001 Å
• b: 7.2162 ± 0.0012 Å
• c: 8.4021 ± 0.0013 Å
• α: 109.148 ± 0.006°
• β: 93.889 ± 0.007°
• γ: 103.282 ± 0.006°
• Cell volume: 307.92 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes