Information card for entry 4124186

Structure parameters

• Formula: C25 H33 F6 N2 P
• Calculated formula: C25 H33 F6 N2 P
• 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: 12.495 ± 0.003 Å
• b: 21.338 ± 0.005 Å
• c: 8.917 ± 0.002 Å
• α: 90°
• β: 94.255 ± 0.004°
• γ: 90°
• Cell volume: 2370.9 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No