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Information card for entry 4025619
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Coordinates | 4025619.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2,3,4-trifluoro-6-nitrobiphenyl |
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Formula | C12 H6 F3 N O2 |
Calculated formula | C12 H6 F3 N O2 |
SMILES | Fc1c(c(N(=O)=O)cc(F)c1F)c1ccccc1 |
Title of publication | Palladium-Catalyzed C-F Activation of Polyfluoronitrobenzene Derivatives in Suzuki-Miyaura Coupling Reactions |
Authors of publication | Matthew R. Cargill; Graham Sandford; Andrezj J. Tadeusiak; Dmitrii S. Yufit; Judith A. K. Howard; Pinar Kilickiran; Gabrielle Nelles |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 5860 - 5866 |
a | 12.5365 ± 0.0007 Å |
b | 7.5063 ± 0.0004 Å |
c | 11.0598 ± 0.0006 Å |
α | 90° |
β | 97.89 ± 0.02° |
γ | 90° |
Cell volume | 1030.9 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0429 |
Residual factor for significantly intense reflections | 0.035 |
Weighted residual factors for significantly intense reflections | 0.0996 |
Weighted residual factors for all reflections included in the refinement | 0.1084 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025619.html
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