Information card for entry 1515868

Structure parameters

• Formula: C68.95 H68.7 B Cl1.1 F24 Ir N O P
• Calculated formula: C68.95 H68.7 B Cl1.1 F24 Ir N O P
• SMILES: [Ir]1234([n]5c(cc(c6c5[C@@H](O[P]1(C(C)(C)C)C(C)(C)C)CC6)C)c1c(cc(cc1C)C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.ClCCl.CCCCCC
• Title of publication: Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates
• Authors of publication: Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 72
• a: 13.5137 ± 0.0006 Å
• b: 19.4816 ± 0.0009 Å
• c: 27.1434 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7146 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0314
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.0279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No