Information card for entry 4106485

Structure parameters

• Formula: C45 H63 B2 Cl8 Ir N P3
• Calculated formula: C45 H63 B2 Cl8 Ir N P3
• SMILES: [IrH2]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)=BN(C1CCCCC1)C1CCCCC1.Clc1cc(Cl)cc(c1)[B-](c1cc(Cl)cc(c1)Cl)(c1cc(Cl)cc(c1)Cl)c1cc(Cl)cc(c1)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: 12.1078 ± 0.0001 Å
• b: 15.4482 ± 0.0002 Å
• c: 15.9503 ± 0.0002 Å
• α: 107.918 ± 0.0005°
• β: 93.8315 ± 0.0005°
• γ: 100.164 ± 0.0005°
• Cell volume: 2770.69 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No