Information card for entry 7000720

Structure parameters

• Common name: Cp*Ir(H2NC6H4CO2)Cl
• Chemical name: lp002
• Formula: C18 H25 Cl Ir N O3
• Calculated formula: C18 H25 Cl Ir N O3
• SMILES: [Ir]12345(Cl)(OC(=O)c6c([NH2]1)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.OC
• 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: 7.182 ± 0.0001 Å
• b: 15.038 ± 0.0003 Å
• c: 16.871 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1822.12 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No