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Information card for entry 2242966
Preview
| Coordinates | 2242966.cif |
|---|---|
| Structure factors | 2242966.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II) |
|---|---|
| Formula | C50 H36 Fe N6 O4 S2 |
| Calculated formula | C50 H36 Fe N6 O4 S2 |
| SMILES | [Fe](N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1 |
| Title of publication | Crystal structure, synthesis and thermal properties of tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II) |
| Authors of publication | Wellm, Carsten; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 917 - 920 |
| a | 9.061 ± 0.0006 Å |
| b | 20.9844 ± 0.0011 Å |
| c | 11.2527 ± 0.0009 Å |
| α | 90° |
| β | 90.526 ± 0.009° |
| γ | 90° |
| Cell volume | 2139.5 ± 0.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215653 (current) | 2019-06-01 | cif/ hkl/ Adding structures of 2242966 via cif-deposit CGI script. |
2242966.cif 2242966.hkl |
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Users of the data should acknowledge the original authors of the
structural data.