Information card for entry 2233232

Structure parameters

• Chemical name: 1<i>H</i>-Imidazol-3-ium-4-carboxylate
• Formula: C4 H4 N2 O2
• Calculated formula: C4 H4 N2 O2
• SMILES: c1(C(=O)[O-])[nH+]c[nH]c1
• Title of publication: 1<i>H</i>-Imidazol-3-ium-4-carboxylate
• Authors of publication: Cao, Qiang; Duan, Bao-Rong; Zhu, Bin; Cao, Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o134 - o135
• a: 10.474 ± 0.006 Å
• b: 11.676 ± 0.007 Å
• c: 3.674 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 449.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes