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Information card for entry 4119962
Preview
| Coordinates | 4119962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Cl2NNCu](NHCHCH2Ph) |
|---|---|
| Formula | C25 H22 Cl4 Cu N3 |
| Calculated formula | C25 H22 Cl4 Cu N3 |
| SMILES | [Cu]1(N(c2c(Cl)cccc2Cl)C(=CC(=[N]1c1c(Cl)cccc1Cl)C)C)[NH]=CCc1ccccc1 |
| Title of publication | Mechanistic Insights into C-H Amination via Dicopper Nitrenes |
| Authors of publication | Mae Joanne B. Aguila; Yosra M. Badiei; Timothy H. Warren |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9399 - 9406 |
| a | 8.136 ± 0.0017 Å |
| b | 23.693 ± 0.005 Å |
| c | 13.613 ± 0.003 Å |
| α | 90° |
| β | 105.323 ± 0.003° |
| γ | 90° |
| Cell volume | 2530.8 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.111 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1537 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119962.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4119962.cif |
| 104727 | 2014-03-11 | cif/ Adding structures of 4119962 via cif-deposit CGI script. |
4119962.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.