Information card for entry 7035909

Structure parameters

• Formula: C18 H15 F6 Ir O
• Calculated formula: C18 H15 F6 Ir O
• SMILES: [c]12([c]3([c]4(C)[Ir]513(=C(c1c(F)c(F)c(F)c(F)c1F)F)(C#[O])[c]2([c]45C)C)C)C
• 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: 18.596 ± 0.006 Å
• b: 10.887 ± 0.003 Å
• c: 8.594 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739.9 ± 1 ų
• Cell temperature: 208.15 K
• Ambient diffraction temperature: 208.15 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No