Information card for entry 4080339

Structure parameters

• Formula: C67 H91 F8 Ir N O7 P4 Sb
• Calculated formula: C51 H51 F8 Ir N O3 P4 Sb
• SMILES: [IrH]12([P](c3ccccc3)(c3ccccc3)CCC[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1C1OC[C@@H]([N]2=1)C(C)C)OP(=O)(F)F.[Sb](F)(F)(F)(F)([F-])F
• Title of publication: Chiral Octahedral Phosphano‒Oxazoline Iridium(III) Complexes as Catalysts in Asymmetric Cycloaddition Reactions
• Authors of publication: Carmona, Daniel; Ferrer, Joaquina; Garc\?ía, Néstor; Ram\?írez, Paola; Lahoz, Fernando J.; Garc\?ía-Orduña, Pilar; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1609
• a: 14.003 ± 0.003 Å
• b: 18.597 ± 0.004 Å
• c: 22.965 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5980 ± 2 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: 0.0905
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No