Information card for entry 4064134

Structure parameters

• Formula: C29 H32 F3 N2 O3 Rh S
• Calculated formula: C29 H32 F3 N2 O3 Rh S
• SMILES: c12ccccc1C1CCC(c3ccccc3)[N]=1[Rh]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: 9.5418 ± 0.0003 Å
• b: 11.9381 ± 0.0002 Å
• c: 12.8317 ± 0.0004 Å
• α: 87.645 ± 0.002°
• β: 89.994 ± 0.001°
• γ: 77.418 ± 0.002°
• Cell volume: 1425.31 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No