Information card for entry 4117924

Structure parameters

• Formula: C59 H56 B F4 Ir N O2 P
• Calculated formula: C59 H56 B F4 Ir N O2 P
• SMILES: [Ir]123456([P]7(N([C@@H](c8ccccc8)C)[C@H](C1)c1ccccc1)Oc1c(c8c(O7)ccc7ccccc87)c7ccccc7cc1)(C[CH]5=[CH]6c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[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: 11.6967 ± 0.0007 Å
• b: 17.9618 ± 0.001 Å
• c: 23.3919 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4914.5 ± 0.5 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: 0.0467
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No