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Information card for entry 4332230
Preview
| Coordinates | 4332230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H31 F6 Fe N3 O12 S2 |
|---|---|
| Calculated formula | C21 H31 F6 Fe N3 O12 S2 |
| SMILES | [Fe]1234([O]=C(OC)[C@H]5[N]3(Cc3[n]2c(ccc3)C[N]24CCC[C@H]2C(=[O]1)OC)CCC5)([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Diastereopure Fe(II) and Zn(II) Complexes Derived from a TridentateN,N‘,N-Bis(methyl-l-prolinate)-Substituted Pyridine Ligand |
| Authors of publication | Gosiewska, Silvia; Cornelissen, Jeroen J. L. M.; Lutz, Martin; Spek, Anthony L.; van Koten, Gerard; Klein Gebbink, Robertus J. M. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 10 |
| Pages of publication | 4214 - 4227 |
| a | 9.6431 ± 0.0007 Å |
| b | 13.9031 ± 0.0012 Å |
| c | 11.4677 ± 0.0012 Å |
| α | 90° |
| β | 99.851 ± 0.009° |
| γ | 90° |
| Cell volume | 1514.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0638 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4332230.cif |
| 179425 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/22. |
4332230.cif |
| 98172 | 2014-01-29 | cif/ Adding structures of 4332227, 4332228, 4332229, 4332230, 4332231 via cif-deposit CGI script. |
4332230.cif |
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Users of the data should acknowledge the original authors of the
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