Information card for entry 4131218

Structure parameters

• Formula: C82.15 H62.62 Cl9.53 Ir N2 O5.58 P2
• Calculated formula: C82.1576 H62.631 Cl9.526 Ir N2 O5.5789 P2
• 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: 11.1166 ± 0.0006 Å
• b: 22.3594 ± 0.0011 Å
• c: 15.6267 ± 0.0009 Å
• α: 90°
• β: 91.739 ± 0.002°
• γ: 90°
• Cell volume: 3882.4 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No