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Information card for entry 1553082
Preview
| Coordinates | 1553082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H48 Co N P2 Si2 |
|---|---|
| Calculated formula | C42 H48 Co N P2 Si2 |
| SMILES | [Co](N([Si](C)(C)C)[Si](C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A synthetic and mechanistic investigation into the cobalt(i) catalyzed amination of aryl halides |
| Authors of publication | Brennan, Marshall R.; Kim, Dongyoung; Fout, Alison R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 4831 |
| a | 9.28 ± 0.002 Å |
| b | 12.256 ± 0.003 Å |
| c | 18.651 ± 0.004 Å |
| α | 98.324 ± 0.003° |
| β | 91.537 ± 0.003° |
| γ | 106.636 ± 0.003° |
| Cell volume | 2005.9 ± 0.8 Å3 |
| Cell temperature | 168.15 K |
| Ambient diffraction temperature | 168.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
1553082.cif |
| 233275 | 2019-11-23 | cif/ Adding structures of 1553081, 1553082 via cif-deposit CGI script. |
1553082.cif |
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Users of the data should acknowledge the original authors of the
structural data.