Information card for entry 4067060

Structure parameters

• Common name: jonll35b
• Formula: C24 H28 Cl F3 Ir N O2
• Calculated formula: C24 H28 Cl F3 Ir N O2
• SMILES: [Ir]12345(Cl)([N](=Cc6c(C(=C1C(F)(F)F)C(=O)OCC)cccc6)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Reactivity and Regioselectivity of Insertion of Unsaturated Molecules into M−C (M = Ir, Rh) Bonds of Cyclometalated Complexes
• Authors of publication: Li, Ling; Jiao, Yunzhe; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4593
• a: 26.006 ± 0.006 Å
• b: 13.287 ± 0.003 Å
• c: 14.461 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4996.9 ± 1.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No