Information card for entry 7000718

Structure parameters

• Common name: Cp*Ir(ppy)Cl
• Chemical name: LP001
• Formula: C21 H23 Cl Ir N
• Calculated formula: C21 H23 Cl Ir N
• SMILES: [Ir]12345(Cl)([n]6ccccc6c6c5cccc6)[c]5([c]4([c]3([c]2([c]15C)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: 15.3684 ± 0.001 Å
• b: 7.4007 ± 0.0005 Å
• c: 21.03 ± 0.0011 Å
• α: 90°
• β: 132.246 ± 0.003°
• γ: 90°
• Cell volume: 1770.6 ± 0.2 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: 0.1172
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No