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Information card for entry 1553081
Preview
| Coordinates | 1553081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H44 Li N O3 Si |
|---|---|
| Calculated formula | C33 H44 Li N O3 Si |
| SMILES | C1(N([Si](C)(C)c2ccccc12)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)(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 | 18.7063 ± 0.0012 Å |
| b | 11.4184 ± 0.0007 Å |
| c | 13.9803 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2986.1 ± 0.3 Å3 |
| Cell temperature | 100.02 K |
| Ambient diffraction temperature | 100.02 K |
| Number of distinct elements | 6 |
| 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1553081.cif |
| 233275 | 2019-11-23 | cif/ Adding structures of 1553081, 1553082 via cif-deposit CGI script. |
1553081.cif |
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Users of the data should acknowledge the original authors of the
structural data.