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Information card for entry 2006567
Preview
| Coordinates | 2006567.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C15 H20 Cl3 Fe N4 O4 |
|---|---|
| Calculated formula | C15 H20 Cl3 Fe N4 O4 |
| SMILES | [Fe]123(Cl)(Cl)[n]4c(cccc4)C[NH]1CCC[NH]2Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-] |
| Title of publication | A <i>cis</i>-Octahedral Dichloro Complex of Fe^III^ with a Tetradentate Dipyridyl‒Diamino Ligand |
| Authors of publication | Alcock, Nathaniel W.; Rybak-Akimova, Elena V.; Busch, Daryle H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 1385 - 1387 |
| a | 12.2981 ± 0.001 Å |
| b | 12.873 ± 0.003 Å |
| c | 12.508 ± 0.003 Å |
| α | 90° |
| β | 97.358 ± 0.01° |
| γ | 90° |
| Cell volume | 1963.9 ± 0.7 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for all reflections | 0.1137 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Goodness-of-fit parameter for all reflections | 1.032 |
| Goodness-of-fit parameter for significantly intense reflections | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.