Information card for entry 4080335

Structure parameters

• Formula: C58 H36 F26 Ir N O2 P3 Sb
• Calculated formula: C58 H36 F26 Ir N O2 P3 Sb
• SMILES: [Ir]12([P](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC[P]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[P](c1ccccc1)(c1ccccc1)c1ccccc1C1=[N]2[C@H]2[C@@H](O1)Cc1ccccc21.[Sb](F)(F)(F)(F)([F-])F.O(CC)CC
• 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: 14.0311 ± 0.0008 Å
• b: 14.9436 ± 0.0009 Å
• c: 27.7435 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5817.1 ± 0.6 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: 0.0708
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No