Information card for entry 2235339

Structure parameters

• Common name: pyrazolium hydrogen oxalate
• Chemical name: 1<i>H</i>-Pyrazol-2-ium hydrogen oxalate
• Formula: C5 H6 N2 O4
• Calculated formula: C5 H6 N2 O4
• SMILES: [nH]1[nH+]ccc1.[O-]C(=O)C(=O)O
• Title of publication: 1<i>H</i>-Pyrazol-2-ium hydrogen oxalate
• Authors of publication: Yu, Chun-Hua; Zhu, Run-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1911
• a: 3.7286 ± 0.0007 Å
• b: 9.836 ± 0.002 Å
• c: 10.487 ± 0.002 Å
• α: 117.35 ± 0.03°
• β: 97.01 ± 0.03°
• γ: 93.65 ± 0.03°
• Cell volume: 335.92 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1908
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2402
• Weighted residual factors for all reflections included in the refinement: 0.2852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes