Information card for entry 1507081

Structure parameters

• Chemical name: (-)-[(eta4-1,5-cyclooctadiene)-{(4S)-2-[(2-(diphenylphosphino)- phenyl]-4,5-dihydro-4-isopropyl-oxazole}iridium(I)]- tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
• Formula: C64 H48 B F24 Ir N O P
• Calculated formula: C64 H48 B F24 Ir N O 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: 21.1948 ± 0.0005 Å
• b: 13.666 ± 0.0002 Å
• c: 22.8714 ± 0.0004 Å
• α: 90°
• β: 108.989 ± 0.0017°
• γ: 90°
• Cell volume: 6264.2 ± 0.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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 significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0441
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No