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Information card for entry 1571890
Preview
| Coordinates | 1571890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H37 Cl2 N5 O Zn |
|---|---|
| Calculated formula | C48 H37 Cl2 N5 O Zn |
| Title of publication | Repurposing a supramolecular iridium catalyst <i>via</i> secondary Zn⋯O[double bond, length as m-dash]C weak interactions between the ligand and substrate leads to <i>ortho</i>-selective C(sp<sup>2</sup>)-H borylation of benzamides with unusual kinetics. |
| Authors of publication | Trouvé, Jonathan; Delahaye, Vanessa; Tomasini, Michele; Rajeshwaran, Purushothaman; Roisnel, Thierry; Poater, Albert; Gramage-Doria, Rafael |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 30 |
| Pages of publication | 11794 - 11806 |
| a | 11.1934 ± 0.0005 Å |
| b | 12.5189 ± 0.0006 Å |
| c | 14.5833 ± 0.0006 Å |
| α | 98.996 ± 0.002° |
| β | 94.719 ± 0.002° |
| γ | 103.136 ± 0.002° |
| Cell volume | 1950.79 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293768 (current) | 2024-08-05 | cif/ Updating files of 1571890 Original log message: Adding full bibliography for 1571890.cif. |
1571890.cif |
| 292400 | 2024-06-15 | cif/ Adding structures of 1571890 via cif-deposit CGI script. |
1571890.cif |
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Users of the data should acknowledge the original authors of the
structural data.