Information card for entry 4106486

Structure parameters

• Formula: C53 H61 B2 F24 Ir N P3
• Calculated formula: C53 H61 B2 F24 Ir N P3
• Title of publication: Borane to Boryl Hydride to Borylene Dihydride: Explicit Demonstration of Boron-to-Metal α-Hydride Migration in Aminoborane Activation
• Authors of publication: Michael O'Neill; David A. Addy; Ian Riddlestone; Michael Kelly; Nicholas Phillips; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11500 - 11503
• a: 13.13813 ± 0.00009 Å
• b: 21.35767 ± 0.00018 Å
• c: 25.9754 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7288.69 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections: 0.1997
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9868
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No