Information card for entry 4078056

Structure parameters

• Formula: C29 H33 Cl F6 Ir N P2
• Calculated formula: C29 H33 Cl F6 Ir N P2
• Title of publication: Bifunctional Mechanism with Unconventional Intermediates for the Hydrogenation of Ketones Catalyzed by an Iridium(III) Complex Containing an N-Heterocyclic Carbene with a Primary Amine Donor
• Authors of publication: O, Wylie W. N.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2152
• a: 10.3727 ± 0.0003 Å
• b: 15.5571 ± 0.0008 Å
• c: 17.9983 ± 0.0007 Å
• α: 90°
• β: 90.939 ± 0.003°
• γ: 90°
• Cell volume: 2904 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0981
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No