Information card for entry 4080332

Structure parameters

• Formula: C55 H49 Cl F6 Ir N O P3 Sb
• Calculated formula: C55 H49 Cl F6 Ir N O P3 Sb
• SMILES: [IrH]12(Cl)([P](c3ccccc3)(c3ccccc3)CCC[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1C1O[C@H]3Cc4ccccc4[C@H]3[N]2=1.[Sb](F)(F)(F)(F)([F-])F
• Title of publication: Diastereoselective Synthesis of Chiral Octahedral Iridium(III) Phosphano‒Oxazoline Complexes
• Authors of publication: Carmona, Daniel; Ferrer, Joaquina; Garc\?ía, Néstor; Ramírez, 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: 1595
• a: 10.3697 ± 0.0011 Å
• b: 16.4257 ± 0.0017 Å
• c: 14.5792 ± 0.0015 Å
• α: 90°
• β: 98.467 ± 0.002°
• γ: 90°
• Cell volume: 2456.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No