Information card for entry 7154023

Structure parameters

• Formula: C47 H51 B F4 Ir N2 P
• Calculated formula: C47 H51 B F4 Ir N2 P
• Title of publication: Anion effects to deliver enhanced iridium catalysts for hydrogen isotope exchange processes.
• Authors of publication: Kennedy, Alan R.; Kerr, William J.; Moir, Rory; Reid, Marc
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 40
• Pages of publication: 7927 - 7931
• a: 19.5996 ± 0.0002 Å
• b: 20.3256 ± 0.0003 Å
• c: 20.7522 ± 0.0002 Å
• α: 90°
• β: 91.354 ± 0.001°
• γ: 90°
• Cell volume: 8264.82 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No