Information card for entry 2021474

Structure parameters

• Chemical name: Ammonium 4-nitro-1<i>H</i>-imidazole-3-carboxylate
• Formula: C4 H6 N4 O4
• Calculated formula: C4 H6 N4 O4
• SMILES: O=C([O-])c1n[nH]cc1N(=O)=O.[NH4+]
• Title of publication: First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand
• Authors of publication: Jaćimović, Željko K.; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kosović, Milica; Libowitzky, Eugen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 6.6562 ± 0.0003 Å
• b: 8.3692 ± 0.0004 Å
• c: 12.5687 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 700.17 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes