Information card for entry 4068807

Structure parameters

• Formula: C16 H14 F6 Ir2 O14 S2
• Calculated formula: C16 H14 F6 Ir2 O14 S2
• SMILES: [Ir]1([Ir]2([O]=C(C=C(O2)C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])C#[O])([O]=C(C=C(O1)C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])C#[O]
• Title of publication: Serendipitous Discovery of a Simple Compound with an Unsupported Ir−Ir Bond
• Authors of publication: Huang, Hui; Rheingold, Arnold L.; Hughes, Russell P.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1575
• a: 8.5155 ± 0.0009 Å
• b: 11.6573 ± 0.0012 Å
• c: 14.0377 ± 0.0015 Å
• α: 79.22 ± 0.001°
• β: 89.916 ± 0.001°
• γ: 71.354 ± 0.001°
• Cell volume: 1294.5 ± 0.2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No