Information card for entry 4106484

Structure parameters

• Formula: C21 H51 B Cl Ir N P3
• Calculated formula: C21 H51 B Cl Ir N P3
• SMILES: [IrH](Cl)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)BN(C1CCCCC1)C1CCCCC1
• 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: 16.371 ± 0.0004 Å
• b: 14.3825 ± 0.0002 Å
• c: 15.8506 ± 0.0004 Å
• α: 90°
• β: 109.749 ± 0.003°
• γ: 90°
• Cell volume: 3512.6 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0504
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No