Information card for entry 4063513

Structure parameters

• Formula: C17 H21 Cl Ir N O
• Calculated formula: C17 H21 Cl Ir N O
• SMILES: [Ir]12345(Cl)([n]6ccccc6C(=O)C1)[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: 14.227 ± 0.003 Å
• b: 16.654 ± 0.003 Å
• c: 13.727 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3252.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No