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Information card for entry 2242582
Preview
| Coordinates | 2242582.cif |
|---|---|
| Structure factors | 2242582.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Hexaaquazinc(II) dinitrate bis[5-(pyridinium-3-yl)tetrazol-1-ide] |
|---|---|
| Formula | C12 H22 N12 O12 Zn |
| Calculated formula | C12 H22 N12 O12 Zn |
| SMILES | [Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-].[n]1nnnc1c1ccc[nH+]c1.[n]1nnnc1c1ccc[nH+]c1 |
| Title of publication | Hexaaquazinc(II) dinitrate bis[5-(pyridinium-3-yl)tetrazol-1-ide] |
| Authors of publication | Chi-Duran, Ignacio; Enriquez, Javier; Vega, Andres; Herrera, Felipe; Pratap Singh, Dinesh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1231 - 1234 |
| a | 5.6582 ± 0.0011 Å |
| b | 8.4632 ± 0.0016 Å |
| c | 12.046 ± 0.002 Å |
| α | 97.209 ± 0.002° |
| β | 91.123 ± 0.002° |
| γ | 93.949 ± 0.002° |
| Cell volume | 570.69 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0227 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0535 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242582.cif 2242582.hkl |
| 209708 | 2018-08-15 | cif/ hkl/ Adding structures of 2242582 via cif-deposit CGI script. |
2242582.cif 2242582.hkl |
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Users of the data should acknowledge the original authors of the
structural data.