Information card for entry 4068882

Structure parameters

• Formula: C23 H24 F6 Ir N4 O2 P
• Calculated formula: C23 H24 F6 Ir N4 O2 P
• SMILES: [Ir]12(C#[O])(C#[O])[n]3c(C[N]2(Cc2nc(ccc2)C)Cc2[n]1c(ccc2)C)cccc3C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Activation of Carbon Monoxide by (Me3tpa)Rh and (Me3tpa)Ir
• Authors of publication: Dzik, Wojciech I.; Smits, Jan M. M.; Reek, Joost N. H.; de Bruin, Bas
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1631
• a: 13.8704 ± 0.0014 Å
• b: 13.7945 ± 0.001 Å
• c: 14.7492 ± 0.001 Å
• α: 90°
• β: 115.699 ± 0.006°
• γ: 90°
• Cell volume: 2542.9 ± 0.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 7
• 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: 0.0345
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections: 1.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No