Information card for entry 4069170

Structure parameters

• Formula: C30 H54 Cl Ir N2 O3 P4
• Calculated formula: C30 H54 Cl Ir N2 O3 P4
• SMILES: C[P]([IrH]([P](C)(C)C)(Cl)([P](C)(C)C)[P](C)(C)C)(C)C.Oc1ccc(cc1)C#N.Oc1ccc(cc1)C#N.O1CCCC1
• 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: 13.0293 ± 0.0007 Å
• b: 6.605 ± 0.0003 Å
• c: 21.672 ± 0.001 Å
• α: 90°
• β: 90.595 ± 0.012°
• γ: 90°
• Cell volume: 1864.96 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No