Information card for entry 4131219

Structure parameters

• Formula: C83 H57 Cl16 F3 Ir N3 O9 P2 S
• Calculated formula: C83 H57 Cl16 F3 Ir N3 O9 P2 S
• 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: 15.7403 ± 0.0019 Å
• b: 17.473 ± 0.002 Å
• c: 18.238 ± 0.002 Å
• α: 91.892 ± 0.003°
• β: 108.143 ± 0.003°
• γ: 115.526 ± 0.002°
• Cell volume: 4218.8 ± 0.9 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No