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Information card for entry 7707181
Preview
| Coordinates | 7707181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39.5 H32 Cl4 Cu F6 N6 P |
|---|---|
| Calculated formula | C39.5 H32 Cl4 Cu F6 N6 P |
| SMILES | [Cu]12([n]3n(C(n4c(cc(c5ccccc5)[n]24)c2ccccc2)c2cc(Cl)cc[n]12)c(cc3c1ccccc1)c1ccccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl |
| Title of publication | A new generation of terminal copper nitrenes and their application in aromatic C-H amination reactions. |
| Authors of publication | Thomas, Fabian; Oster, Matthias; Schön, Florian; Göbgen, Kai C; Amarouch, Benedikt; Steden, Dominik; Hoffmann, Alexander; Herres-Pawlis, Sonja |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 19 |
| Pages of publication | 6444 - 6462 |
| a | 11.931 ± 0.002 Å |
| b | 15.931 ± 0.003 Å |
| c | 21.581 ± 0.004 Å |
| α | 89.59 ± 0.03° |
| β | 76.64 ± 0.03° |
| γ | 87.33 ± 0.03° |
| Cell volume | 3986.6 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1502 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.2177 |
| Weighted residual factors for all reflections included in the refinement | 0.2393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294865 (current) | 2024-09-24 | cif/7: Fixing Z values and formulae |
7707181.cif |
| 266012 | 2021-06-05 | cif/ Updating files of 7707179, 7707180, 7707181, 7707182, 7707183 Original log message: Adding full bibliography for 7707179--7707183.cif. |
7707181.cif |
| 264438 | 2021-04-23 | cif/ Adding structures of 7707179, 7707180, 7707181, 7707182, 7707183 via cif-deposit CGI script. |
7707181.cif |
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