Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4132990
Preview
| Coordinates | 4132990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H77 B2 Br2 Co Li2 N9 O6 |
|---|---|
| Calculated formula | C55 H77 B2 Br2 Co Li2 N9 O6 |
| 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 | 11.8764 ± 0.0002 Å |
| b | 12.0398 ± 0.0002 Å |
| c | 21.6388 ± 0.0004 Å |
| α | 82.92 ± 0.001° |
| β | 88.996 ± 0.001° |
| γ | 75.524 ± 0.001° |
| Cell volume | 2972.76 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4132990.cif |
| 242842 | 2019-11-26 | cif/ Adding structures of 4132990 via cif-deposit CGI script. |
4132990.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.