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Information card for entry 2244120
Preview
| Coordinates | 2244120.cif |
|---|---|
| Structure factors | 2244120.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II) |
|---|---|
| Formula | C26 H28 Fe N6 S2 |
| Calculated formula | C26 H28 Fe N6 S2 |
| SMILES | C(=N[Fe]([n]1cc(ccc1)C)([n]1cc(ccc1)C)(N=C=S)([n]1cc(ccc1)C)[n]1cc(ccc1)C)=S |
| Title of publication | Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II) and tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II) |
| Authors of publication | Ceglarska, Magdalena; Krebs, Christoph; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 7 |
| Pages of publication | 755 - 760 |
| a | 17.3733 ± 0.0001 Å |
| b | 8.94119 ± 0.00005 Å |
| c | 17.24862 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2679.37 ± 0.03 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276466 (current) | 2022-07-01 | cif/ hkl/ Adding structures of 2244119, 2244120 via cif-deposit CGI script. |
2244120.cif 2244120.hkl |
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Users of the data should acknowledge the original authors of the
structural data.