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Information card for entry 1573704
Preview
| Coordinates | 1573704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 F3 N Zr |
|---|---|
| Calculated formula | C21 H20 F3 N Zr |
| Title of publication | Zirconium-Mediated Carbon-Fluorine Bond Functionalisation Through Cyclohexyne “Umpolung” |
| Authors of publication | Bonfante, Sara; Tanner, Theo; Lorber, Christian; Lynam, Jason Martin; Simonneau, Antoine; Slattery, John M. |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 8.1766 ± 0.0001 Å |
| b | 15.5546 ± 0.0002 Å |
| c | 14.6671 ± 0.0002 Å |
| α | 90° |
| β | 99.429 ± 0.001° |
| γ | 90° |
| Cell volume | 1840.21 ± 0.04 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297361 (current) | 2025-01-17 | cif/ Adding structures of 1573704 via cif-deposit CGI script. |
1573704.cif |
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Users of the data should acknowledge the original authors of the
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