Information card for entry 4069174

Structure parameters

• Chemical name: dioxygen-tetrakis(trimethylphosphine)iridium(I) chloride monohydrate acetonitrile monosolvate
• Formula: C14 H41 Cl Ir N O3 P4
• Calculated formula: C14 H41 Cl Ir N O3 P4
• SMILES: [Ir]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)OO1.[Cl-].O.N#CC
• Title of publication: Oxidative Addition of X−H (X = C, N, O) Bonds to [Ir(PMe3)4]Cl and Catalytic Hydration of Acetonitrile Using its Peroxo Derivative, [Ir(O2)(PMe3)4]Cl, as Catalyst Precursor
• Authors of publication: Crestani, Marco G.; Steffen, Andreas; Kenwright, Alan M.; Batsanov, Andrei S.; Howard, Judith A. K.; Marder, Todd B.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2904
• a: 15.4434 ± 0.0011 Å
• b: 9.8877 ± 0.0004 Å
• c: 16.5909 ± 0.0012 Å
• α: 90°
• β: 104.22 ± 0.01°
• γ: 90°
• Cell volume: 2455.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No