Information card for entry 7035905

Structure parameters

• Formula: C14 H16 Cl F6 Ir O
• Calculated formula: C14 H16 Cl F6 Ir O
• SMILES: [Ir]1234(Cl)(C(F)C(F)(F)C(F)(F)F)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)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: 9.3707 ± 0.0009 Å
• b: 8.5612 ± 0.0008 Å
• c: 20.956 ± 0.002 Å
• α: 90°
• β: 98.09 ± 0.001°
• γ: 90°
• Cell volume: 1664.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No