Information card for entry 4069200

Structure parameters

• Common name: jonll54
• Formula: C22 H25 Cl Ir N O
• Calculated formula: C22 H25 Cl Ir N O
• SMILES: [Ir]12345(Cl)([n]6c(c7c1c(ccc7)OC)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: C−H Activation of Phenyl Imines and 2-Phenylpyridines with [Cp*MCl2]2(M = Ir, Rh): Regioselectivity, Kinetics, and Mechanism
• Authors of publication: Li, Ling; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3492
• a: 8.1339 ± 0.0005 Å
• b: 14.997 ± 0.001 Å
• c: 15.9861 ± 0.001 Å
• α: 90°
• β: 102.186 ± 0.001°
• γ: 90°
• Cell volume: 1906.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No