Information card for entry 4319453

Structure parameters

• Common name: Ir(ppy)2(acac)
• Formula: C27 H23 Ir N2 O2
• Calculated formula: C27 H23 Ir N2 O2
• SMILES: C1=C(O[Ir]23([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[O]=C1C)C
• Title of publication: Synthesis and Characterization of Phosphorescent Cyclometalated Iridium Complexes
• Authors of publication: Sergey Lamansky; Peter Djurovich; Drew Murphy; Feras Abdel-Razzaq; Raymond Kwong; Irina Tsyba; Manfred Bortz; Becky Mui; Robert Bau; Mark E. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1704 - 1711
• a: 13.171 ± 0.003 Å
• b: 10.086 ± 0.002 Å
• c: 16.613 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2206.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections: 0.2558
• Weighted residual factors for significantly intense reflections: 0.2199
• Goodness-of-fit parameter for all reflections: 1.129
• Goodness-of-fit parameter for significantly intense reflections: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No