Information card for entry 4104939

Structure parameters

• Formula: C81 H80 B F24 Ir N O4 P
• Calculated formula: C81 H80 B F24 Ir N O4 P
• Title of publication: Iridium Phosphite-Oxazoline Catalysts for the Highly Enantioselective Hydrogenation of Terminal Alkenes
• Authors of publication: Javier Mazuela; J. Johan Verendel; Mercedes Coll; Benjamín Schäffner; Armin Börner; Pher G. Andersson; Oscar Pàmies; Montserrat Diéguez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12344 - 12353
• a: 10.256 ± 0.0012 Å
• b: 41.907 ± 0.005 Å
• c: 18.538 ± 0.002 Å
• α: 90°
• β: 97.396 ± 0.003°
• γ: 90°
• Cell volume: 7901.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No