Information card for entry 4117926

Structure parameters

• Formula: C59 H55 B Br F4 Ir N O2 P
• Calculated formula: C59 H55 B Br F4 Ir N O2 P
• SMILES: c12ccc3ccccc3c1c1c3ccccc3ccc1O[P]1([Ir]34567([CH]8=[CH]3CC[CH]4=[CH]5CC8)(C[C@H](c3ccccc3)N1[C@H](C)c1ccccc1)C[CH]6=[CH]7c1c(cccc1)Br)O2.c1ccccc1.[B](F)(F)(F)[F-]
• 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: 11.7247 ± 0.0004 Å
• b: 17.6448 ± 0.0006 Å
• c: 23.93 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4950.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 9
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0703
• 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