Information card for entry 4086671

Structure parameters

• Formula: C54 H48 F3 Ir N O5 P S
• Calculated formula: C54 H48 F3 Ir N O5 P S
• SMILES: [Ir]123456([P]7(N8c9c6cccc9CC[C@@H]8C)Oc6c(cc8ccccc8c6c6c(O7)c(cc7ccccc67)c6ccccc6)c6ccccc6)([CH]6=[CH]1CC[CH]2=[CH]3CC6)C[CH]4=[CH2]5.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Iridium-Catalyzed Asymmetric Allylic Amination Reactions withN-Aryl Phosphoramidite Ligands
• Authors of publication: Zhang, Xiao; Liu, Wen-Bo; Cheng, Qiang; You, Shu-Li
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2467
• a: 11.2659 ± 0.0008 Å
• b: 18.6424 ± 0.0013 Å
• c: 11.7104 ± 0.0009 Å
• α: 90°
• β: 94.445 ± 0.001°
• γ: 90°
• Cell volume: 2452.1 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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 all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No