Information card for entry 4063963

Structure parameters

• Formula: C45 H37 Cl Ir N
• Calculated formula: C45 H37 Cl Ir N
• SMILES: [Ir]1234567([N](=Cc8c(cc9ccc%10cccc%11ccc8c9c%10%11)[CH]2=[CH]3c2ccccc2)c2c3c1cccc3ccc2)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[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: 21.05 ± 0.03 Å
• b: 15.75 ± 0.02 Å
• c: 25.05 ± 0.04 Å
• α: 90°
• β: 110.63 ± 0.02°
• γ: 90°
• Cell volume: 7772 ± 19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1091
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No