Information card for entry 7000722

Structure parameters

• Common name: lp004
• Chemical name: lp004
• Formula: C33 H41 Cl2 Ir2 N O2
• Calculated formula: C33 H41 Cl2 Ir2 N O2
• SMILES: [Ir]123456([Cl][Ir]789%10(Cl)([NH]2c2c(cccc2)C(=O)O1)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1ccccc1
• 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: 14.777 ± 0.0005 Å
• b: 9.597 ± 0.0003 Å
• c: 23.634 ± 0.0009 Å
• α: 90°
• β: 110.575 ± 0.0012°
• γ: 90°
• Cell volume: 3137.86 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No