Information card for entry 4027213

Structure parameters

• Formula: C63 H54 B F24 Ir N O2 P
• Calculated formula: C63 H54 B F24 Ir N O2 P
• Title of publication: Development of Catalysts for the Stereoselective Hydrogenation of α,β-Unsaturated Ketones
• Authors of publication: Frauke Maurer; Volker Huch; Angelika Ullrich; Uli Kazmaier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5139 - 5143
• a: 13.3456 ± 0.0017 Å
• b: 13.9614 ± 0.0018 Å
• c: 17.993 ± 0.002 Å
• α: 80.542 ± 0.004°
• β: 76.244 ± 0.004°
• γ: 81.536 ± 0.004°
• Cell volume: 3191.6 ± 0.7 ų
• Cell temperature: 142 ± 2 K
• Ambient diffraction temperature: 142 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No