Information card for entry 4069168

Structure parameters

• Formula: C14 H40 Cl D3 Ir N O2 P4
• Calculated formula: C14 H40 Cl D3 Ir N O2 P4
• SMILES: [Ir]([2H])([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)C([2H])([2H])C#N.[Cl-].O.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: 9.1151 ± 0.0012 Å
• b: 10.4418 ± 0.0014 Å
• c: 13.0524 ± 0.0018 Å
• α: 104.27 ± 0.02°
• β: 95.44 ± 0.03°
• γ: 95.66 ± 0.02°
• Cell volume: 1188.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No