Information card for entry 4063959

Structure parameters

• Formula: C34 H31 Cl Ir N O
• Calculated formula: C34 H31 Cl Ir N O
• SMILES: [Ir]12345(Cl)([N](=Cc6c1cc1ccc7cccc8ccc6c1c78)c1ccc(OC)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Alkyne Insertion Induced Regiospecific C−H Activation with [Cp*MCl2]2(M = Ir, Rh)
• Authors of publication: Han, Ying-Feng; Li, Hao; Hu, Ping; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 905
• a: 22.64 ± 0.008 Å
• b: 14.574 ± 0.005 Å
• c: 8.274 ± 0.003 Å
• α: 90°
• β: 91.073 ± 0.004°
• γ: 90°
• Cell volume: 2729.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No