Information card for entry 7117913

Structure parameters

• Formula: C40 H48 Cl3 Ir N2
• Calculated formula: C40 H48 Cl3 Ir N2
• SMILES: C1(=[Ir]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)Cl)N(C=C2CC[C@@H](c3c(cccc3C(C)C)C(C)C)N12)C(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Chiral bicyclic NHC/Ir complexes for catalytic asymmetric transfer hydrogenation of ketones
• Authors of publication: Kazuhiro Yoshida; Takumi Kamimura; Hiroshi Kuwabara; Akira Yanagisawa
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15442
• a: 8.0761 ± 0.0004 Å
• b: 15.8222 ± 0.0008 Å
• c: 28.1212 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3593.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.026
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No