Information card for entry 4084477

Structure parameters

• Formula: C46 H50 F N2 P2 Rh
• Calculated formula: C46 H50 F N2 P2 Rh
• Title of publication: Mechanistic Studies of the Rhodium NHC Catalyzed Hydrodefluorination of Polyfluorotoluenes
• Authors of publication: Schwartsburd, Leonid; Mahon, Mary F.; Poulten, Rebecca C.; Warren, Mark R.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6165
• a: 12.7343 ± 0.0006 Å
• b: 17.6616 ± 0.0007 Å
• c: 18.7613 ± 0.0009 Å
• α: 90°
• β: 106.321 ± 0.002°
• γ: 90°
• Cell volume: 4049.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1217
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No