Information card for entry 7000717

Structure parameters

• Common name: [CpOMeIrCl2]2
• Chemical name: LP006
• Formula: C28 H39 Cl4 I Ir2 O2
• Calculated formula: C28 H39 Cl4 I Ir2 O2
• SMILES: [Ir]12345(Cl)([Cl][Ir]6789([Cl]1)(Cl)[c]1([c]6([c]7([c]8([c]91C)C)C)C)COC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)COC.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: 8.7721 ± 0.0005 Å
• b: 13.6753 ± 0.001 Å
• c: 14.3722 ± 0.0009 Å
• α: 105.435 ± 0.004°
• β: 100.301 ± 0.003°
• γ: 99.207 ± 0.003°
• Cell volume: 1595.48 ± 0.18 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: 0.1076
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No