Information card for entry 4069201

Structure parameters

• Common name: jonll53
• Formula: C22 H25 Cl Ir N
• Calculated formula: C22 H25 Cl Ir N
• SMILES: [Ir]12345(c6ccc(cc6c6[n]1cccc6)C)(Cl)[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: 7.4556 ± 0.0017 Å
• b: 14.187 ± 0.003 Å
• c: 18.047 ± 0.004 Å
• α: 90°
• β: 101.872 ± 0.004°
• γ: 90°
• Cell volume: 1868 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No