Information card for entry 7000719

Structure parameters

• Common name: Cp*Ir(ppy)I
• Chemical name: lp003
• Formula: C21 H23 I Ir N
• Calculated formula: C21 H23 I Ir N
• SMILES: [Ir]12345(c6ccccc6c6[n]1cccc6)(I)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• 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: 13.701 ± 0.0004 Å
• b: 9 ± 0.0003 Å
• c: 15.869 ± 0.0005 Å
• α: 90°
• β: 99.98 ± 0.0015°
• γ: 90°
• Cell volume: 1927.18 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No