Information card for entry 4063961

Structure parameters

• Formula: C44 H38 Cl2 Ir N O4
• Calculated formula: C44 H38 Cl2 Ir N O4
• SMILES: [Ir]123456([N](=Cc7c(cc8ccc9cccc%10ccc7c8c9%10)C(=C2C(=O)OC)C(=O)OC)c2c7c1cccc7ccc2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.C(Cl)Cl
• 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: 11.353 ± 0.004 Å
• b: 12.074 ± 0.004 Å
• c: 13.776 ± 0.005 Å
• α: 79.535 ± 0.004°
• β: 87.661 ± 0.005°
• γ: 84.908 ± 0.004°
• Cell volume: 1849 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No