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Information card for entry 2242310
Preview
| Coordinates | 2242310.cif |
|---|---|
| Structure factors | 2242310.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)zinc(II) |
|---|---|
| Formula | C14 H12 N6 S4 Zn |
| Calculated formula | C14 H12 N6 S4 Zn |
| SMILES | [Zn](N=C=S)([n]1ccc(cc1)C(=S)N)(N=C=S)[n]1ccc(cc1)C(=S)N |
| Title of publication | Crystal structures of tetrakis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) monohydrate and bis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)zinc(II) |
| Authors of publication | Neumann, Tristan; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 141 - 146 |
| a | 18.965 ± 0.003 Å |
| b | 41.216 ± 0.007 Å |
| c | 5.1117 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3995.6 ± 1.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
2242310.cif 2242310.hkl |
| 205163 | 2018-01-13 | cif/ hkl/ Adding structures of 2242309, 2242310 via cif-deposit CGI script. |
2242310.cif 2242310.hkl |
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Users of the data should acknowledge the original authors of the
structural data.