Information card for entry 4102542

Structure parameters

• Formula: C28 H20 Cl2 F8 Ir2
• Calculated formula: C28 H20 Cl2 F8 Ir2
• SMILES: [Ir]1234([Cl][Ir]567([Cl]1)[CH]1[C@H]8[CH]5(=[CH]7[C@@H]([C]6=1C)c1c8c(F)c(F)c(F)c1F)C)[C]1([C@@H]5[CH]2=[C]4([C@H]([CH]3=1)c1c5c(F)c(F)c(F)c1F)C)C
• Title of publication: Iridium/Chiral Diene-Catalyzed Asymmetric 1,6-Addition of Arylboroxines to α,β,γ,δ-Unsaturated Carbonyl Compounds
• Authors of publication: Takahiro Nishimura; Yuichi Yasuhara; Takahiro Sawano; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7872 - 7873
• a: 7.473 ± 0.003 Å
• b: 12.669 ± 0.005 Å
• c: 14.171 ± 0.005 Å
• α: 90°
• β: 100.228 ± 0.016°
• γ: 90°
• Cell volume: 1320.3 ± 0.9 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No