Information card for entry 7035906

Structure parameters

• Formula: C13 H16 Cl F4 Ir O
• Calculated formula: C13 H16 Cl F4 Ir O
• SMILES: [Ir]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C(F)C(F)(F)F)C#[O]
• Title of publication: Synthesis, structure, and reactivity of iridium perfluorocarbene complexes: regio- and stereo-specific addition of HCl across a metal carbon double bond.
• Authors of publication: Yuan, Jian; Bourgeois, Cheryl J.; Rheingold, Arnold L.; Hughes, Russell P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19528 - 19542
• a: 14.36 ± 0.005 Å
• b: 7.631 ± 0.003 Å
• c: 27.696 ± 0.009 Å
• α: 90°
• β: 96.863 ± 0.006°
• γ: 90°
• Cell volume: 3013.2 ± 1.9 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No