Information card for entry 4063868

Structure parameters

• Formula: C60.5 H49 Cl3 F9 Ir O6 Os P4 S
• Calculated formula: C60.5 H49 Cl3 F9 Ir O6 Os P4 S
• SMILES: [Ir]123([Os]([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])CC(=C3C(F)(F)F)C(F)(F)F)C#[O].S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl
• Title of publication: Alkyne/Methylene Coupling at Adjacent Iridium/Osmium Centers: Facile Carbon−Carbon and Carbon−Oxygen Bond Formation
• Authors of publication: MacDougall, Tiffany J.; Llamazares, Angela; Kuhnert, Oliver; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 952
• a: 12.4449 ± 0.0009 Å
• b: 19.1398 ± 0.0014 Å
• c: 25.8758 ± 0.0019 Å
• α: 90°
• β: 97.674 ± 0.001°
• γ: 90°
• Cell volume: 6108.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No