Information card for entry 7110309

Structure parameters

• Common name: Iridium allyl carbonyl bis(triphenylphosphine)
• Formula: C40 H35 Ir O P2
• Calculated formula: C40 H35 Ir O P2
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C#[O])[CH2]=[CH]1C2
• Title of publication: New perspectives in hydroformylation : a para-hydrogen studyElectronic supplementary information (ESI) available: X-ray data for compound 1 and NMR data for compounds 1?9. See http://www.rsc.org/suppdata/cc/b4/b404547e/
• Authors of publication: Godard, Cyril; Duckett, Simon B.; Henry, C�line; Polas, Stacey; Toose, Robert; Whitwood, Adrian C.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 16
• Pages of publication: 1826 - 1827
• a: 10.2878 ± 0.0007 Å
• b: 18.41 ± 0.0012 Å
• c: 17.6432 ± 0.0011 Å
• α: 90°
• β: 91.633 ± 0.002°
• γ: 90°
• Cell volume: 3340.2 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No