Information card for entry 4122016

Structure parameters

• Formula: C57 H56 B F24 Ir O P2
• Calculated formula: C57 H56 B F24 Ir O P2
• Title of publication: Acid-Catalyzed Oxidative Addition of a C-H Bond to a Square Planar d(8) Iridium Complex.
• Authors of publication: Hackenberg, Jason D.; Kundu, Sabuj; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 8891 - 8894
• a: 12.5713 ± 0.0006 Å
• b: 12.3816 ± 0.0006 Å
• c: 38.9538 ± 0.0018 Å
• α: 90°
• β: 96.22 ± 0.001°
• γ: 90°
• Cell volume: 6027.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No