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Information card for entry 1558643
Preview
| Coordinates | 1558643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H45 Al F2 N2 |
|---|---|
| Calculated formula | C35 H45 Al F2 N2 |
| SMILES | C1(=CC(C)=[N]([Al](F)(N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1)F)c1c(cccc1C(C)C)C(C)C)C |
| Title of publication | Palladium-Catalysed C‒F Alumination of Fluorobenzenes: Mechanistic Diversity and Origin of Selectivity |
| Authors of publication | Rekhroukh, Feriel; Chen, Wenyi; Brown, Ryan; White, Andrew J. P.; Crimmin, Mark Richard |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 22.3034 ± 0.0005 Å |
| b | 19.6726 ± 0.0005 Å |
| c | 7.40067 ± 0.00018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3247.16 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 40 |
| Hermann-Mauguin space group symbol | A m a 2 |
| Hall space group symbol | A 2 -2a |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254450 (current) | 2020-07-22 | cif/ Adding structures of 1558641, 1558642, 1558643, 1558644, 1558645, 1558646, 1558647 via cif-deposit CGI script. |
1558643.cif |
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Users of the data should acknowledge the original authors of the
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