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Information card for entry 4345329
Preview
| Coordinates | 4345329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 08008a |
|---|---|
| Formula | C40 H55 B Fe N4 O2 |
| Calculated formula | C40 H55 B Fe N4 O2 |
| SMILES | [Fe]123([N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C)OC(=O)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 15.1343 ± 0.0017 Å |
| b | 9.9223 ± 0.0011 Å |
| c | 24.85 ± 0.003 Å |
| α | 90° |
| β | 98.124 ± 0.002° |
| γ | 90° |
| Cell volume | 3694.2 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4345329.cif |
| 194819 | 2017-04-04 | cif/ Updating files of 4345328, 4345329 Original log message: Adding full bibliography for 4345328--4345329.cif. |
4345329.cif |
| 192872 | 2017-03-04 | cif/ Adding structures of 4345329 via cif-deposit CGI script. |
4345329.cif |
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Users of the data should acknowledge the original authors of the
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