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Information card for entry 1570547
Preview
| Coordinates | 1570547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H26 Cl Cu N3 O4 S2 |
|---|---|
| Calculated formula | C36 H26 Cl Cu N3 O4 S2 |
| SMILES | [Cu]1([n]2ccc(c3ccc4c(cc[n]1c4c23)c1ccccc1)c1ccccc1)(Cl)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 |
| Title of publication | Mechanistic insights into radical formation and functionalization in copper/<i>N</i>-fluorobenzenesulfonimide radical-relay reactions. |
| Authors of publication | Mandal, Mukunda; Buss, Joshua A.; Chen, Si-Jie; Cramer, Christopher J.; Stahl, Shannon S. |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1364 - 1373 |
| a | 10.232 ± 0.003 Å |
| b | 10.735 ± 0.004 Å |
| c | 16.557 ± 0.008 Å |
| α | 85.248 ± 0.014° |
| β | 72.999 ± 0.017° |
| γ | 74.424 ± 0.014° |
| Cell volume | 1675.3 ± 1.1 Å3 |
| Cell temperature | 99.99 K |
| Ambient diffraction temperature | 99.99 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289409 (current) | 2024-02-04 | cif/ Updating files of 1570547 Original log message: Adding full bibliography for 1570547.cif. |
1570547.cif |
| 288275 | 2023-12-13 | cif/ Adding structures of 1570547 via cif-deposit CGI script. |
1570547.cif |
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Users of the data should acknowledge the original authors of the
structural data.