Information card for entry 4069171

Structure parameters

• Chemical name: tetrakis(trimethylphosphine)iridium tetraphenylborate tetrahydrofurane hemisolvate
• Formula: C38 H60 B Ir O0.5 P4
• Calculated formula: C38 H60 B Ir O0.5 P4
• 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: 19.795 ± 0.002 Å
• b: 19.114 ± 0.002 Å
• c: 21.176 ± 0.002 Å
• α: 90°
• β: 102.14 ± 0.01°
• γ: 90°
• Cell volume: 7833 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No