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Information card for entry 7242859
Preview
| Coordinates | 7242859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 Fe I N3 O6 |
|---|---|
| Calculated formula | C24 H17 Fe I N3 O6 |
| SMILES | Ic1cc2C=[N]3[Fe]45(Oc2cc1)(OC(=O)c1[n]5c(ccc1)C(=O)O4)[n]1cccc2cccc3c12.OC |
| Title of publication | Interplay of halogen and hydrogen bonding in a series of heteroleptic iron(iii) complexes |
| Authors of publication | Díaz-Torres, Raúl; Echeverría, Jorge; Loveday, Oliver; Harding, Phimphaka; Harding, David J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 22 |
| Pages of publication | 4069 - 4076 |
| a | 12.1991 ± 0.0002 Å |
| b | 9.3756 ± 0.0002 Å |
| c | 19.0747 ± 0.0004 Å |
| α | 90° |
| β | 95.6028 ± 0.0019° |
| γ | 90° |
| Cell volume | 2171.22 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.1704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242859.cif |
| 267114 | 2021-07-05 | cif/ Updating files of 7242858, 7242859, 7242860, 7242861 Original log message: Adding full bibliography for 7242858--7242861.cif. |
7242859.cif |
| 265232 | 2021-05-15 | cif/ Adding structures of 7242858, 7242859, 7242860, 7242861 via cif-deposit CGI script. |
7242859.cif |
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Users of the data should acknowledge the original authors of the
structural data.