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Information card for entry 4132985
Preview
| Coordinates | 4132985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H31 B2 Co F6 N10 O5 S2 |
|---|---|
| Calculated formula | C33 H31 B2 Co F6 N10 O5 S2 |
| 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 | 17.3684 ± 0.0003 Å |
| b | 32.2134 ± 0.0005 Å |
| c | 17.9799 ± 0.0003 Å |
| α | 90° |
| β | 92.556 ± 0.001° |
| γ | 90° |
| Cell volume | 10049.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| 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. |
4132985.cif |
| 242837 | 2019-11-26 | cif/ Adding structures of 4132985 via cif-deposit CGI script. |
4132985.cif |
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Users of the data should acknowledge the original authors of the
structural data.