Information card for entry 4065362

Structure parameters

• Formula: C64 H65 B F4 Ir N O4 P4 Ru
• Calculated formula: C60 H55 B F4 Ir N O3 P4 Ru
• SMILES: [Ir]1234([Ru]([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)(C3=O)C#[O])(C#[O])CC/C4=C\C.[B](F)(F)(F)[F-]
• Title of publication: Facile Carbon‒Carbon Bond Formation and Multiple Carbon‒Hydrogen Bond Activations Promoted by Methylene-Bridged Iridium/Ruthenium Complexes
• Authors of publication: MacDougall, Tiffany J.; Trepanier, Steven J.; Dutton, Jason L.; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5882
• a: 12.6893 ± 0.0011 Å
• b: 14.9289 ± 0.0013 Å
• c: 19.3173 ± 0.0016 Å
• α: 67.1788 ± 0.0012°
• β: 84.9075 ± 0.0014°
• γ: 68.7623 ± 0.0012°
• Cell volume: 3138.2 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No