Information card for entry 4069172

Structure parameters

• Formula: C14 H43 Cl Ir N O2 P4
• Calculated formula: C14 H43 Cl Ir N O2 P4
• SMILES: [IrH]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)NC(=O)C.[Cl-].O
• 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: 9.4028 ± 0.0011 Å
• b: 13.291 ± 0.0016 Å
• c: 19.032 ± 0.002 Å
• α: 90°
• β: 92.54 ± 0.02°
• γ: 90°
• Cell volume: 2376.1 ± 0.5 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: 0.0226
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No