Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553077
Preview
| Coordinates | 1553077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H82 Br2 Co N4 O4 |
|---|---|
| Calculated formula | C48 H82 Br2 Co N4 O4 |
| SMILES | c12ccc(cc1C(=O)N1CCN3C(=O)c4cc(ccc4O[Co]13O2)Br)Br.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC |
| Title of publication | Efficient C-H Bond Activations <i>via</i> O<sub>2</sub> Cleavage by a Dianionic Cobalt(II) Complex. |
| Authors of publication | Nguyen, Andy I.; Hadt, Ryan G.; Solomon, Edward I.; Tilley, T. Don |
| Journal of publication | Chemical science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 2874 - 2878 |
| a | 16.0231 ± 0.0006 Å |
| b | 19.3117 ± 0.0007 Å |
| c | 32.4862 ± 0.0011 Å |
| α | 90° |
| β | 91.744 ± 0.002° |
| γ | 90° |
| Cell volume | 10047.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1685 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553077.cif |
| 233271 | 2019-11-23 | cif/ Adding structures of 1553077, 1553078, 1553079, 1553080 via cif-deposit CGI script. |
1553077.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.