Information card for entry 4069203

Structure parameters

• Common name: jonll12
• Formula: C22 H25 Cl Ir N
• Calculated formula: C22 H25 Cl Ir N
• SMILES: [Ir]12345(Cl)([n]6c(Cc7c1cccc7)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: 8.8759 ± 0.0008 Å
• b: 13.8747 ± 0.0012 Å
• c: 15.835 ± 0.0014 Å
• α: 87.365 ± 0.001°
• β: 85.24 ± 0.001°
• γ: 89.9 ± 0.001°
• Cell volume: 1941.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No