Information card for entry 4027214

Structure parameters

• Formula: C64 H56 B F24 Ir N O2 P
• Calculated formula: C64 H56 B F24 Ir N O2 P
• SMILES: [Ir]1234([N]5=C(OC[C@@H]5C(C)(C)C)[C@H](O[P]1(c1ccccc1)c1ccccc1)C(C)(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
• Title of publication: Development of Catalysts for the Stereoselective Hydrogenation of α,β-Unsaturated Ketones
• Authors of publication: Frauke Maurer; Volker Huch; Angelika Ullrich; Uli Kazmaier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5139 - 5143
• a: 18.343 ± 0.003 Å
• b: 19.435 ± 0.004 Å
• c: 36.805 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13121 ± 4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 8
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No