Information card for entry 7035622

Structure parameters

• Formula: C15 H15 F6 Ir O
• Calculated formula: C15 H15 F6 Ir O
• SMILES: [Ir]12345([c]6([c]4(C)[c]3([c]5([c]26C)C)C)C)(C(=C(C1(F)F)F)C(F)(F)F)C#[O]
• Title of publication: A (pentafluoroethyl)(trifluoromethyl)carbene complex of iridium and reductive activation of its sp(3)α, β, and γ carbon-fluorine bonds to give perfluoro-2-butyne, perfluoro-1,2,3-butatriene and perfluoro-1-irida-2-methyl-2-cyclobutene) complexes.
• Authors of publication: Yuan, Jian; Hughes, Russell P.; Rheingold, Arnold L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19518 - 19527
• a: 13.8295 ± 0.0015 Å
• b: 8.577 ± 0.0009 Å
• c: 13.4797 ± 0.0014 Å
• α: 90°
• β: 94.378 ± 0.001°
• γ: 90°
• Cell volume: 1594.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No