Information card for entry 4133601

Structure parameters

• Formula: C64 H65 B F24 Ir N3 O P2
• Calculated formula: C64 H65 B F24 Ir N3 O P2
• Title of publication: Direct Asymmetric Hydrogenation of N-Methyl and N-Alkyl Imines with an Ir(III)H Catalyst.
• Authors of publication: Salomó, Ernest; Gallen, Albert; Sciortino, Giuseppe; Ujaque, Gregori; Grabulosa, Arnald; Lledós, Agustí; Riera, Antoni; Verdaguer, Xavier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 16967 - 16970
• a: 13.14495 ± 0.00015 Å
• b: 13.47863 ± 0.00012 Å
• c: 22.0101 ± 0.0002 Å
• α: 76.341 ± 0.0008°
• β: 78.4708 ± 0.0009°
• γ: 62.6282 ± 0.001°
• Cell volume: 3346.23 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No