Information card for entry 4112783

Structure parameters

• Common name: Ir-metallacycle complex
• Formula: C31 H56 Cl Ir O P2
• Calculated formula: C31 H48 Cl Ir O P2
• Title of publication: Double C-H Activation during Functionalization of Phenyl(methyl)ketene on Iridium(I) Using Alkynes. Synthesis of 1,4-Dien-3-ones
• Authors of publication: Douglas B. Grotjahn; Justin M. Hoerter; John L. Hubbard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8866 - 8867
• a: 10.028 ± 0.001 Å
• b: 15.732 ± 0.002 Å
• c: 21.362 ± 0.002 Å
• α: 90°
• β: 98.54 ± 0.01°
• γ: 90°
• Cell volume: 3332.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No