Information card for entry 4106483

Structure parameters

• Formula: C39 H54 B2 Cl9 Ir N P3
• Calculated formula: C39 H54 B2 Cl9 Ir N P3
• SMILES: C[P](C)(C)[IrH]([P](C)(C)C)(=BN(C(C)C)C(C)C)(Cl)[P](C)(C)C.[B-](c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)c1cc(cc(c1)Cl)Cl
• 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: 16.4706 ± 0.0001 Å
• b: 17.2338 ± 0.0001 Å
• c: 17.5333 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4976.85 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No