Information card for entry 4087998

Structure parameters

• Formula: C78.5 H83.5 B Cl1.5 F24 Ir O3 P S
• Calculated formula: C78.5 H83.5 B Cl1.5 F24 Ir O3 P S
• Title of publication: Iridium-Catalyzed Asymmetric Hydrogenation with Simple Cyclohexane-Based P/S Ligands: In Situ HP-NMR and DFT Calculations for the Characterization of Reaction Intermediates
• Authors of publication: Borràs, Carlota; Biosca, Maria; Pàmies, Oscar; Diéguez, Montserrat
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 5321
• a: 19.6567 ± 0.0005 Å
• b: 13.3264 ± 0.0003 Å
• c: 29.9066 ± 0.0008 Å
• α: 90°
• β: 92.176 ± 0.001°
• γ: 90°
• Cell volume: 7828.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No