Information card for entry 1507079

Structure parameters

• Chemical name: (-)-(S)-[(eta4-1,5-cyclooctadiene)-{4-tert-butyl-2-(1-diphenyl- phosphinite-1-methyl-ethyl)-4,5-dihydro-oxazole}iridium(I)]- tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
• Formula: C124 H104 B2 F48 Ir2 N2 O4 P2
• Calculated formula: C62 H52 B 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: 12.8996 ± 0.0003 Å
• b: 12.9357 ± 0.0001 Å
• c: 22.1831 ± 0.0003 Å
• α: 105.044 ± 0.001°
• β: 92.7318 ± 0.0017°
• γ: 117.366 ± 0.0013°
• Cell volume: 3113.94 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No