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Information card for entry 2021474
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| Coordinates | 2021474.cif |
|---|---|
| Structure factors | 2021474.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213605 (current) | 2019-02-12 | cif/ hkl/ Adding structures of 2021474, 2021475, 2021476 via cif-deposit CGI script. |
2021474.cif 2021474.hkl |
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Users of the data should acknowledge the original authors of the
structural data.