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Information card for entry 4001588
Preview
| Coordinates | 4001588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 Br Fe N7 S2 |
|---|---|
| Calculated formula | C19 H22 Br Fe N7 S2 |
| SMILES | [Fe]123([n]4c(C(=[N]3CC(C[N]2=Cc2[n]1c[nH]c2C)(C)C)C)cccc4Br)(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 | 7.8118 ± 0.0005 Å |
| b | 10.217 ± 0.0006 Å |
| c | 14.3138 ± 0.0009 Å |
| α | 90.998 ± 0.005° |
| β | 95.67 ± 0.005° |
| γ | 97.677 ± 0.005° |
| Cell volume | 1126.11 ± 0.12 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| 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. |
4001588.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. |
4001588.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001588.cif |
| 47645 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001588 via cif-deposit CGI script. |
4001588.cif |
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Users of the data should acknowledge the original authors of the
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