Information card for entry 4131220

Structure parameters

• Formula: C68 H44 Cl Ir N2 O4 P2
• Calculated formula: C68 H44 Cl Ir N2 O4 P2
• SMILES: c12ccc3ccccc3c2c2c(O[P]3(O1)[Ir]145(Cl)([P]6(N7c8ccccc8[CH]1=[CH]5c1ccccc71)Oc1ccc5ccccc5c1c1c(O6)ccc5ccccc15)[CH]1c5c(N3c3c([CH]4=1)cccc3)cccc5)ccc1ccccc21
• 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: 15.3515 ± 0.0018 Å
• b: 21.677 ± 0.003 Å
• c: 8.8389 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2941.4 ± 0.6 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No