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Information card for entry 2242229
Preview
| Coordinates | 2242229.cif |
|---|---|
| Structure factors | 2242229.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(thiocyanato-\ κ<i>N</i>)cobalt(II) |
|---|---|
| Formula | C30 H24 Co N6 O2 S2 |
| Calculated formula | C30 H24 Co N6 O2 S2 |
| SMILES | [Co](N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([N]#CC)([N]#CC)[n]1ccc(cc1)C(=O)c1ccccc1 |
| Title of publication | Crystal structure of bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) |
| Authors of publication | Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 365 - 368 |
| a | 10.0304 ± 0.0006 Å |
| b | 8.3355 ± 0.0004 Å |
| c | 18.2581 ± 0.0012 Å |
| α | 90° |
| β | 90.547 ± 0.008° |
| γ | 90° |
| Cell volume | 1526.46 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2242229.cif 2242229.hkl |
| 199194 | 2017-07-25 | cif/ hkl/ Adding structures of 2242229 via cif-deposit CGI script. |
2242229.cif 2242229.hkl |
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Users of the data should acknowledge the original authors of the
structural data.