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Information card for entry 2021441
Preview
| Coordinates | 2021441.cif |
|---|---|
| Structure factors | 2021441.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[(3-aminopyrazin-4-ium-2-carboxylate-κ^2^<i>N</i>^1^,<i>O</i>)di-μ-chlorido-cadmium(II)] monohydrate] |
|---|---|
| Formula | C5 H7 Cd Cl2 N3 O3 |
| Calculated formula | C5 H7 Cd Cl2 N3 O3 |
| SMILES | [Cd]12([Cl][Cd]3(Cl)(Cl)([Cl]2)OC(=O)c2[n]3cc[nH+]c2N)OC(=O)c2[n]1cc[nH+]c2N.O.O |
| Title of publication | Syntheses, supramolecular networks and Hirshfeld surface and thermal analyses of two new cadmium chloride coordination polymers with an <i>N</i>,<i>O</i>-chelating ligand |
| Authors of publication | Bouchene, Rafika; Bouacida, Sofiane |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| a | 6.9452 ± 0.0002 Å |
| b | 7.8334 ± 0.0001 Å |
| c | 9.9918 ± 0.0002 Å |
| α | 98.677 ± 0.002° |
| β | 97.359 ± 0.001° |
| γ | 111.725 ± 0.001° |
| Cell volume | 489.093 ± 0.019 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0458 |
| Weighted residual factors for all reflections included in the refinement | 0.0473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213222 (current) | 2019-01-19 | cif/ hkl/ Adding structures of 2021441, 2021442 via cif-deposit CGI script. |
2021441.cif 2021441.hkl |
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Users of the data should acknowledge the original authors of the
structural data.