Information card for entry 4074791

Structure parameters

• Formula: C51 H68 B Cl2 F4 Ir O3 P2
• Calculated formula: C51 H68 B Cl2 F4 Ir O3 P2
• SMILES: [Ir]1234([P]5(Oc6c(c7c(O5)c(cc(c7)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)OCC[P]1(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Iridium Complexes with Phosphine−Phosphite Ligands. Structural Aspects and Application in the Catalytic Asymmetric Hydrogenation of N-Aryl Imines
• Authors of publication: Vargas, Sergio; Rubio, Miguel; Suárez, Andrés; del Río, Diego; Álvarez, Eleuterio; Pizzano, Antonio
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 961
• a: 9.3435 ± 0.0004 Å
• b: 13.4875 ± 0.0007 Å
• c: 39.71 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5004.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No