Information card for entry 4065375

Structure parameters

• Formula: C22 H41 F6 Ir N5 P
• Calculated formula: C22 H41 F6 Ir N5 P
• SMILES: [Ir]12([NH3])(=C3N(C=CN3C(C)(C)C)C(C1)(C)C)=C1N(C=CN1C(C)(C)C)C(C2)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Highly Active Iridium(III)‒NHC System for the Catalytic B‒N Bond Activation and Subsequent Solvolysis of Ammonia‒Borane
• Authors of publication: Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5487
• a: 11.312 ± 0.004 Å
• b: 23.91 ± 0.007 Å
• c: 10.387 ± 0.003 Å
• α: 90°
• β: 100.755 ± 0.004°
• γ: 90°
• Cell volume: 2760 ± 1.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No