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Information card for entry 4345328
Preview
| Coordinates | 4345328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H33 B F20 Fe N4 O2 |
|---|---|
| Calculated formula | C40 H33 B F20 Fe N4 O2 |
| SMILES | [Fe]1234OC(=O)CC[N]54CCC[N]1(CC[N]2(CCC[N]3(CC5)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity. |
| Authors of publication | Bigelow, Jennifer O.; England, Jason; Klein, Johannes E. M. N.; Farquhar, Erik R.; Frisch, Jonathan R.; Martinho, Marlène; Mandal, Debasish; Münck, Eckard; Shaik, Sason; Que, Jr, Lawrence |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 6 |
| Pages of publication | 3287 - 3301 |
| a | 13.4698 ± 0.0003 Å |
| b | 23.7635 ± 0.0005 Å |
| c | 25.6963 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8225.1 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4345328.cif |
| 194819 | 2017-04-04 | cif/ Updating files of 4345328, 4345329 Original log message: Adding full bibliography for 4345328--4345329.cif. |
4345328.cif |
| 192871 | 2017-03-04 | cif/ Adding structures of 4345328 via cif-deposit CGI script. |
4345328.cif |
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Users of the data should acknowledge the original authors of the
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