Information card for entry 4131221

Structure parameters

• Formula: C224 H164 Cl39 Ir3 N6 O20 P6
• Calculated formula: C224 H164 Cl39 Ir3 N6 O20 P6
• Title of publication: Study of Intermediates in Iridium-(Phosphoramidite,Olefin)-Catalyzed Enantioselective Allylic Substitution.
• Authors of publication: Rössler, Simon L; Krautwald, Simon; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 10
• Pages of publication: 3603 - 3606
• a: 32.9074 ± 0.0006 Å
• b: 32.9074 ± 0.0006 Å
• c: 17.7716 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16666.5 ± 0.6 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No