Information card for entry 1515867

Structure parameters

• Formula: C71 H50 B F24 Ir N O P
• Calculated formula: C71 H50 B F24 Ir N O P
• SMILES: [Ir]1234([P](OC5CCc6c(cc([n]1c56)c1cc5ccccc5cc1)C)(c1ccccc1)c1ccccc1)[CH]1CC[CH]2=[CH]3CC[CH]4=1.[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
• 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: 13.9209 ± 0.0003 Å
• b: 15.6412 ± 0.0004 Å
• c: 17.1341 ± 0.0004 Å
• α: 104.914 ± 0.001°
• β: 106.384 ± 0.001°
• γ: 102.47 ± 0.001°
• Cell volume: 3286.93 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections included in the refinement: 0.0311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No