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Information card for entry 2021476
Preview
| Coordinates | 2021476.cif |
|---|---|
| Structure factors | 2021476.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(μ-4-nitro-1<i>H</i>-imidazol-1-ide-5-carboxylato)-κ^2^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^;κ^2^<i>N</i>^2^:<i>N</i>^1^,<i>O</i>-bis[triaquacobalt(II)] dihydrate |
|---|---|
| Formula | C8 H18 Co2 N6 O16 |
| Calculated formula | C8 H18 Co2 N6 O16 |
| SMILES | [Co]12(OC(=O)c3[n]1n([Co]1(OC(=O)c4[n]1n2cc4N(=O)=O)([OH2])([OH2])[OH2])cc3N(=O)=O)([OH2])([OH2])[OH2].O.O |
| 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 | 8.9689 ± 0.0011 Å |
| b | 6.4035 ± 0.0008 Å |
| c | 16.4509 ± 0.0019 Å |
| α | 90° |
| β | 102.93 ± 0.002° |
| γ | 90° |
| Cell volume | 920.86 ± 0.19 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0193 |
| Residual factor for significantly intense reflections | 0.0181 |
| Weighted residual factors for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections included in the refinement | 0.0486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021476.cif 2021476.hkl |
| 213605 | 2019-02-12 | cif/ hkl/ Adding structures of 2021474, 2021475, 2021476 via cif-deposit CGI script. |
2021476.cif 2021476.hkl |
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