Information card for entry 4063508

Structure parameters

• Formula: C21 H23 Cl Ir N
• Calculated formula: C21 H23 Cl Ir N
• SMILES: [Ir]12345(Cl)([n]6ccccc6c6ccccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Mechanistic Study of Acetate-Assisted C‒H Activation of 2-Substituted Pyridines with [MCl2Cp*]2(M = Rh, Ir) and [RuCl2(p-cymene)]2
• Authors of publication: Boutadla, Youcef; Al-Duaij, Omar; Davies, David L.; Griffith, Gerald A.; Singh, Kuldip
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 433 - 440
• a: 7.474 ± 0.002 Å
• b: 14.685 ± 0.004 Å
• c: 16.615 ± 0.004 Å
• α: 90°
• β: 97.304 ± 0.005°
• γ: 90°
• Cell volume: 1808.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0431
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No