Information card for entry 1507080

Structure parameters

• Chemical name: (-)-(S)-[(eta4-1,5-cyclooctadiene)-{4-isopropyl-2-(1-diphenyl- phosphinite-1-methyl-ethyl)-4,5-dihydro-oxazole}iridium(I)]- tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
• Formula: C123 H101 B2 Cl3 F48 Ir2 N2 O4 P2
• Calculated formula: C61.5 H50.5 B Cl1.5 F24 Ir N O2 P
• Title of publication: SimplePHOX, a readily available chiral ligand system for iridium-catalyzed asymmetric hydrogenation.
• Authors of publication: Smidt, Sebastian P.; Menges, Frederik; Pfaltz, Andreas
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2023 - 2026
• a: 12.7425 ± 0.0001 Å
• b: 12.992 ± 0.0001 Å
• c: 23.0228 ± 0.0002 Å
• α: 87.9035 ± 0.0005°
• β: 74.6505 ± 0.0005°
• γ: 61.9161 ± 0.0005°
• Cell volume: 3225.32 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0578
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No