Information card for entry 4065618

Structure parameters

• Formula: C14 H19 F4 Ir
• Calculated formula: C14 H19 F4 Ir
• SMILES: [Ir]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)([CH2]=[CH2]5)=C(F)C(F)(F)F
• Title of publication: Synthesis and Structural and Computational Studies of a Conformationally Locked (η1-Perfluoroalkylidene)(η2-alkene) Transition Metal Complex: Ir(Cp*)(CFCF3)(C2H4)
• Authors of publication: Yuan, Jian; Hughes, Russell P.; Golen, James A.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1942
• a: 23.741 ± 0.0012 Å
• b: 8.6351 ± 0.0004 Å
• c: 13.9713 ± 0.0007 Å
• α: 90°
• β: 92.813 ± 0.001°
• γ: 90°
• Cell volume: 2860.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No