Information card for entry 4064135

Structure parameters

• Formula: C29 H34 F3 Ir N2 O3 S
• Calculated formula: C29 H34 F3 Ir N2 O3 S
• SMILES: c12ccccc1C(C)=[N]([C@H](C)c1ccccc1)[Ir]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Reaction of Chiral Secondary Amines with [(η5-C5Me5)MCl2]2(M = Rh(III), Ir(III)): Cyclometalation with or without Dehydrogenation
• Authors of publication: Barloy, Laurent; Issenhuth, Jean-Thomas; Weaver, Marisa G.; Pannetier, Nicolas; Sirlin, Claude; Pfeffer, Michel
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1168
• a: 11.6528 ± 0.0004 Å
• b: 15.3307 ± 0.0005 Å
• c: 16.6441 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2973.39 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0256
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No