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Information card for entry 4132989
Preview
| Coordinates | 4132989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C144 H128 B4 Co2 F12 N20 O14 P4 S4 |
|---|---|
| Calculated formula | C144 H128 B4 Co2 F12 N20 O14 P4 S4 |
| Title of publication | Oxygen-Oxygen Bond Cleavage and Formation in Co(II)-Mediated Stoichiometric O<sub>2</sub> Reduction via the Potential Intermediacy of a Co(IV) Oxyl Radical. |
| Authors of publication | Nurdin, Lucie; Spasyuk, Denis M.; Fairburn, Laura; Piers, Warren E.; Maron, Laurent |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 47 |
| Pages of publication | 16094 - 16105 |
| a | 23.5774 ± 0.0017 Å |
| b | 14.5959 ± 0.0008 Å |
| c | 41.157 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14163.5 ± 1.6 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 9 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1209 |
| Residual factor for significantly intense reflections | 0.0872 |
| Weighted residual factors for significantly intense reflections | 0.2276 |
| Weighted residual factors for all reflections included in the refinement | 0.2676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132989.cif |
| 242841 | 2019-11-26 | cif/ Adding structures of 4132989 via cif-deposit CGI script. |
4132989.cif |
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Users of the data should acknowledge the original authors of the
structural data.