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Information card for entry 2243158
Preview
| Coordinates | 2243158.cif |
|---|---|
| Structure factors | 2243158.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C30 H24 N6 Ni O2 S2 |
| Calculated formula | C30 H24 N6 Ni O2 S2 |
| SMILES | [Ni](N=C=S)(N=C=S)([N]#CC)([N]#CC)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1 |
| Title of publication | Crystal structure, synthesis and thermal properties of bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)nickel(II) |
| Authors of publication | Wellm, Carsten; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| Pages of publication | 1685 - 1688 |
| a | 7.2716 ± 0.0005 Å |
| b | 10.4868 ± 0.0006 Å |
| c | 10.8677 ± 0.0006 Å |
| α | 65.54 ± 0.004° |
| β | 88.893 ± 0.005° |
| γ | 88.378 ± 0.005° |
| Cell volume | 754.02 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
2243158.cif 2243158.hkl |
| 219497 | 2019-10-24 | cif/ hkl/ Adding structures of 2243158 via cif-deposit CGI script. |
2243158.cif 2243158.hkl |
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Users of the data should acknowledge the original authors of the
structural data.