Information card for entry 4124185

Structure parameters

• Formula: C17 H21 F6 N2 P
• Calculated formula: C17 H21 F6 N2 P
• SMILES: n12[n+](ccc1)c1c(c(c2CCC)CCC)cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Experimental and DFT Studies Explain Solvent Control of C-H Activation and Product Selectivity in the Rh(III)-Catalyzed Formation of Neutral and Cationic Heterocycles.
• Authors of publication: Davies, David L.; Ellul, Charles E.; Macgregor, Stuart A.; McMullin, Claire L.; Singh, Kuldip
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9659 - 9669
• a: 14.876 ± 0.006 Å
• b: 14.79 ± 0.006 Å
• c: 7.964 ± 0.003 Å
• α: 90°
• β: 101.405 ± 0.007°
• γ: 90°
• Cell volume: 1717.6 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No