Information card for entry 4112782

Structure parameters

• Common name: Ir-2-butyne complex
• Formula: C22 H48 Cl Ir P2
• Calculated formula: C22 H48 Cl Ir P2
• SMILES: [Ir]1(Cl)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)C(=C1C)C
• 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: 9.415 ± 0.003 Å
• b: 9.858 ± 0.003 Å
• c: 14.708 ± 0.004 Å
• α: 79.67 ± 0.03°
• β: 83.31 ± 0.03°
• γ: 77.89 ± 0.03°
• Cell volume: 1308.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.0936
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No