Information card for entry 4065617

Structure parameters

• Formula: C24 H30 F10 I2 Ir2
• Calculated formula: C24 H30 F10 I2 Ir2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345([I][Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)([I]1)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C)C)C)C
• 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: 12.8514 ± 0.001 Å
• b: 13.9753 ± 0.0011 Å
• c: 16.3838 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2942.6 ± 0.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No