Information card for entry 4063877

Structure parameters

• Formula: C69 H76 F3 N2 O8 Os P4 Rh S
• Calculated formula: C61 H56 F3 N2 O6 Os P4 Rh S
• SMILES: [Os]123([Rh]([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C3=O)=C1N(C(=C(N1C)C)C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Influences of N-Heterocyclic Carbene and PMe3Ligands on the Tautomerism between Methylene/Hydride and Bridging Methyl Complexes of Rh/Os and Unusual Examples of Ligand Deprotonation by the NHC Group
• Authors of publication: Wells, Kyle D.; McDonald, Robert; Ferguson, Michael J.; Cowie, Martin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2654
• a: 11.8817 ± 0.0012 Å
• b: 24.68 ± 0.003 Å
• c: 22.231 ± 0.002 Å
• α: 90°
• β: 92.315 ± 0.0018°
• γ: 90°
• Cell volume: 6513.7 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No