Information card for entry 4029136

Structure parameters

• Formula: C19 H13 F3 N2
• Calculated formula: C19 H13 F3 N2
• SMILES: FC(F)(F)c1nn2c(c1)c1ccccc1c(c2c1ccccc1)C
• Title of publication: Combined experimental and computational investigations of rhodium- and ruthenium-catalyzed C-h functionalization of pyrazoles with alkynes.
• Authors of publication: Algarra, Andrés G; Cross, Warren B.; Davies, David L.; Khamker, Qudsia; Macgregor, Stuart A.; McMullin, Claire L.; Singh, Kuldip
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 1954 - 1970
• a: 10.826 ± 0.004 Å
• b: 16.541 ± 0.007 Å
• c: 17.451 ± 0.007 Å
• α: 90°
• β: 96.945 ± 0.009°
• γ: 90°
• Cell volume: 3102 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No