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Information card for entry 4343423
Preview
| Coordinates | 4343423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H57 F6 Fe N2 O2 P5 S2 |
|---|---|
| Calculated formula | C64 H57 F6 Fe N2 O2 P5 S2 |
| SMILES | c1(ccc(cc1)SC)N1[P](c2ccccc2)(c2ccccc2)[Fe]23([O]=C(C)O2)([P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)N(c1ccc(cc1)SC)[P]3(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Unsymmetrical Chelation of N-Thioether-Functionalized Bis(diphenylphosphino)amine-Type Ligands and Substituent Effects on the Nuclearity of Iron(II) Complexes: Structures, Magnetism, and Bonding. |
| Authors of publication | Fliedel, Christophe; Rosa, Vitor; Falceto, Andrés; Rosa, Patrick; Alvarez, Santiago; Braunstein, Pierre |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 13 |
| Pages of publication | 6547 - 6559 |
| a | 10.7306 ± 0.0002 Å |
| b | 25.6029 ± 0.0008 Å |
| c | 23.5 ± 0.0006 Å |
| α | 90° |
| β | 106.899 ± 0.002° |
| γ | 90° |
| Cell volume | 6177.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1433 |
| Residual factor for significantly intense reflections | 0.0848 |
| Weighted residual factors for significantly intense reflections | 0.188 |
| Weighted residual factors for all reflections included in the refinement | 0.2119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4343423.cif |
| 152794 | 2015-08-05 | cif/ Updating files of 4343421, 4343422, 4343423 Original log message: Adding full bibliography for 4343421--4343423.cif. |
4343423.cif |
| 139517 | 2015-06-24 | cif/ Adding structures of 4343421, 4343422, 4343423 via cif-deposit CGI script. |
4343423.cif |
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Users of the data should acknowledge the original authors of the
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