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Information card for entry 4001587
Preview
| Coordinates | 4001587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H23 Fe N7 S2 |
|---|---|
| Calculated formula | C19 H23 Fe N7 S2 |
| SMILES | [Fe]123([n]4c[nH]c(C)c4C=[N]1CC(C)(C)C[N]2=C(C)c1[n]3cccc1)(N=C=S)N=C=S |
| Title of publication | FeIIBi-Stable Materials Based on Dissymmetrical Ligands: N4Schiff Bases Including 2-Pyridyl and 5-Methylimidazol-4-yl Rings Yield Various FeIISpin-Crossover Phenomena around 300 K |
| Authors of publication | Bréfuel, Nicolas; Shova, Sergiu; Lipkowski, Janusz; Tuchagues, Jean-Pierre |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 23 |
| Pages of publication | 5467 |
| a | 7.9769 ± 0.0008 Å |
| b | 9.8759 ± 0.0012 Å |
| c | 14.674 ± 0.0018 Å |
| α | 91.1 ± 0.004° |
| β | 98.773 ± 0.007° |
| γ | 95.976 ± 0.007° |
| Cell volume | 1135.5 ± 0.2 Å3 |
| Cell temperature | 400 ± 2 K |
| Ambient diffraction temperature | 400 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1167 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001587.cif |
| 178377 | 2016-03-20 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001587.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001587.cif |
| 47644 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001583, 4001584, 4001585, 4001586, 4001587 via cif-deposit CGI script. |
4001587.cif |
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Users of the data should acknowledge the original authors of the
structural data.