Information card for entry 7000716

Structure parameters

• Common name: [CpOAcIrCl2]2
• Chemical name: LP005
• Formula: C30 H39 Cl4 I Ir2 O4
• Calculated formula: C30 H39 Cl4 I Ir2 O4
• SMILES: [Ir]12345(Cl)([Cl][Ir]6789([Cl]1)(Cl)[c]1([c]6([c]7([c]8([c]91C)C)C)C)COC(=O)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)COC(=O)C.Ic1ccccc1
• Title of publication: Synthesis and oxidation of Cp*IrIII compounds: functionalization of a Cp* methyl group
• Authors of publication: Park-Gehrke, Lisa S.; Freudenthal, John; Kaminsky, Werner; DiPasquale, Antonio G.; Mayer, James M.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 1972 - 1983
• a: 8.866 ± 0.0004 Å
• b: 13.33 ± 0.0005 Å
• c: 16.116 ± 0.0007 Å
• α: 112.939 ± 0.002°
• β: 94.722 ± 0.0019°
• γ: 98.932 ± 0.0017°
• Cell volume: 1711.27 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No