Information card for entry 4117925

Structure parameters

• Formula: C59 H54 B F6 Ir N O2 P
• Calculated formula: C59 H54 B F6 Ir N O2 P
• SMILES: [Ir]123456([P]7(Oc8ccc9ccccc9c8c8c9ccccc9ccc8O7)N([C@@H](c7ccccc7)C)[C@@H](c7ccccc7)C1)(C[CH]2=[CH]3c1c(F)cccc1F)[CH]1=[CH]4CC[CH]5=[CH]6CC1.[B](F)(F)(F)[F-].c1ccccc1
• Title of publication: Origins of Enantioselectivity during Allylic Substitution Reactions Catalyzed by Metallacyclic Iridium Complexes
• Authors of publication: Sherzod T. Madrahimov; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8136 - 8147
• a: 11.8217 ± 0.0004 Å
• b: 17.9236 ± 0.0006 Å
• c: 23.4719 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4973.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No