Information card for entry 4063867

Structure parameters

• Formula: C63 H56.5 F3 Ir N3.5 O7 Os P4 S
• Calculated formula: C63 H56.5 F3 Ir N3.5 O7 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])C3)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.N#CC.N#CC
• 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: 11.2757 ± 0.0004 Å
• b: 13.0139 ± 0.0004 Å
• c: 21.2552 ± 0.0007 Å
• α: 91.0983 ± 0.0003°
• β: 99.1756 ± 0.0003°
• γ: 91.41 ± 0.0003°
• Cell volume: 3077.32 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0188
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No