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Information card for entry 7132998
Preview
Coordinates | 7132998.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H10 F5 N3 |
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Calculated formula | C17 H10 F5 N3 |
SMILES | Fc1c(N(c2ccc(cc2)C)c2ncccn2)c(F)c(F)c(F)c1F |
Title of publication | Substrate-controlled divergent remote C-H and N-H polyfluoroarylation of 2-aminopyrimidines with polyfluoroarenes <i>via</i> Pd(II)/Pd(0) catalysis. |
Authors of publication | Das, Animesh; Maji, Biplab |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2024 |
Journal volume | 60 |
Journal issue | 43 |
Pages of publication | 5630 - 5633 |
a | 14.4065 ± 0.0002 Å |
b | 6.1767 ± 0.0001 Å |
c | 17.7705 ± 0.0003 Å |
α | 90° |
β | 109.917 ± 0.002° |
γ | 90° |
Cell volume | 1486.72 ± 0.04 Å3 |
Cell temperature | 99.99 ± 0.11 K |
Ambient diffraction temperature | 99.99 ± 0.11 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0355 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0888 |
Weighted residual factors for all reflections included in the refinement | 0.0912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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