Information card for entry 4124187

Structure parameters

• Formula: C38 H26 Cl3 F6 N2 P
• Calculated formula: C38 H26 Cl3 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: 10.1568 ± 0.0017 Å
• b: 12.918 ± 0.002 Å
• c: 13.817 ± 0.002 Å
• α: 91.012 ± 0.003°
• β: 101.271 ± 0.003°
• γ: 104.126 ± 0.003°
• Cell volume: 1720.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1789
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No