Information card for entry 7051606

Structure parameters

• Formula: C36 H51 B Cl7 F4 Ir N2
• Calculated formula: C36 H51 B Cl7 F4 Ir N2
• SMILES: [Ir]12345(Cl)([NH]([C@H]6[C@H]([NH]1[C@H](c1ccccc1)C)C[C@H]([C@@H](C6)C)C)[C@H](c1ccccc1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Iridium complexes of chiral diamines containing carbon and nitrogen stereocentres: synthesis, structure and evaluation as transfer hydrogenation catalysts
• Authors of publication: Fuentes, José A.; France, Marcia B.; Slawin, Alexandra M. Z.; Clarke, Matthew L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 466
• a: 13.5451 ± 0.0007 Å
• b: 17.3548 ± 0.001 Å
• c: 18.4163 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4329.2 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No