Information card for entry 7000721

Structure parameters

• Common name: LP007
• Chemical name: MAYER21
• Formula: C26 H31 Ir N2 O5 S
• Calculated formula: C26 H31 Ir N2 O5 S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(N(c2c(C(=O)O1)cccc2)S(=O)(=O)c1ccc(cc1)C)[N]#CC)C)C)C)C.O
• 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: 8.686 ± 0.003 Å
• b: 8.726 ± 0.003 Å
• c: 19.065 ± 0.006 Å
• α: 76.821 ± 0.004°
• β: 87.514 ± 0.004°
• γ: 63.397 ± 0.003°
• Cell volume: 1255.1 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No