Information card for entry 4078057

Structure parameters

• Formula: C21 H29 F6 Ir N3 P
• Calculated formula: C21 H29 F6 Ir N3 P
• 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: 8.7118 ± 0.0006 Å
• b: 12.5177 ± 0.0009 Å
• c: 14.8188 ± 0.001 Å
• α: 95.229 ± 0.003°
• β: 105.119 ± 0.003°
• γ: 103.237 ± 0.003°
• Cell volume: 1498.93 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No