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Information card for entry 7062806
Preview
| Coordinates | 7062806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H6 Cl F N2 |
|---|---|
| Calculated formula | C9 H6 Cl F N2 |
| SMILES | Clc1nc2c(nc1CF)cccc2 |
| Title of publication | Photoredox-catalyzed direct C–H monofluoromethylation of heteroarenes |
| Authors of publication | Ramkumar, Nagarajan; Plantus, Ketrina; Ozola, Melita; Mishnev, Anatoly; Nikolajeva, Vizma; Senkovs, Maris; Ošeka, Maksim; Veliks, Janis |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2023 |
| Journal volume | 47 |
| Journal issue | 44 |
| Pages of publication | 20642 - 20652 |
| a | 6.7276 ± 0.0004 Å |
| b | 7.3697 ± 0.0004 Å |
| c | 9.4118 ± 0.0005 Å |
| α | 72.213 ± 0.005° |
| β | 73.348 ± 0.005° |
| γ | 69.557 ± 0.005° |
| Cell volume | 407.8 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1572 |
| Weighted residual factors for all reflections included in the refinement | 0.1624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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