Information card for entry 4104455

Structure parameters

• Formula: C60 H58 F3 Ir N O5 P S
• Calculated formula: C60 H58 F3 Ir N O5 P S
• SMILES: [Ir]123456([P]7(Oc8ccc9ccccc9c8c8c9ccccc9ccc8O7)N([C@H](C1)c1ccccc1)[C@@H](c1ccccc1)C)([CH]1=[CH]2CC[CH]3=[CH]4CC1)[CH2]=[CH]5C6.c1ccccc1.c1ccccc1.O=S(=O)([O-])C(F)(F)F
• Title of publication: The Allyl Intermediate in Regioselective and Enantioselective Iridium-Catalyzed Asymmetric Allylic Substitution Reactions
• Authors of publication: Sherzod T. Madrahimov; Dean Markovic; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7228 - 7229
• a: 11.4816 ± 0.0007 Å
• b: 20.3721 ± 0.0013 Å
• c: 12.4196 ± 0.0008 Å
• α: 90°
• β: 115.692 ± 0.001°
• γ: 90°
• Cell volume: 2617.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0224
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No