Information card for entry 4103543

Structure parameters

• Formula: C58 H50 Cl4 F6 Ir2 O9 P4 S2
• Calculated formula: C56.5 H47 Cl F6 Ir2 O9 P4 S2
• SMILES: [Ir]123([Ir]([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C3)(OS(=O)(=O)C(F)(F)F)C#[O].S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: The Bridged Binding Mode as a New, Versatile Template for the Selective Activation of Carbon-Fluorine Bonds in Fluoroolefins: Activation of Trifluoroethylene
• Authors of publication: Michael E. Slaney; D. Jason Anderson; Michael J. Ferguson; Robert McDonald; Martin Cowie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16544 - 16558
• a: 20.9533 ± 0.001 Å
• b: 23.2733 ± 0.0011 Å
• c: 54.433 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26544 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No