Information card for entry 7035624

Structure parameters

• Formula: C15 H15 F8 Ir O
• Calculated formula: C15 H15 F8 Ir O
• SMILES: [Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])=C(C(F)(F)F)C(F)(F)C(F)(F)F
• 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: 8.859 ± 0.005 Å
• b: 13.268 ± 0.007 Å
• c: 15.839 ± 0.008 Å
• α: 67.025 ± 0.007°
• β: 77.333 ± 0.008°
• γ: 82.147 ± 0.007°
• Cell volume: 1669.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No