Information card for entry 4075353

Structure parameters

• Formula: C14 H15 F6 Ir O
• Calculated formula: C14 H15 F6 Ir O
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]2345(C#[O])=C(C(C(F)(F)F)(F)F)F)C)C)C)C
• Title of publication: α- and β-Fluorine Elimination Reactions Induced by Reduction of Iridium−Fluoroalkyl Complexes. Selective Formation of Fluoroalkylidene and Hydrofluoroalkene Ligands
• Authors of publication: Bourgeois, Cheryl J.; Hughes, Russell P.; Yuan, Jian; DiPasquale, Antonio G.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 2908
• a: 8.303 ± 0.0014 Å
• b: 8.76 ± 0.0015 Å
• c: 11.424 ± 0.002 Å
• α: 81.286 ± 0.002°
• β: 88.961 ± 0.002°
• γ: 75.301 ± 0.002°
• Cell volume: 794.3 ± 0.2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No