Information card for entry 4319454

Structure parameters

• Common name: (ptpy)2Ir(acac)
• Formula: C29 H26 Ir N2 O2
• Calculated formula: C29 H27 Ir N2 O2
• SMILES: [Ir]123([n]4ccccc4c4ccc(C)cc14)([n]1ccccc1c1ccc(C)cc21)OC(=CC(=[O]3)C)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: 9.6974 ± 0.0017 Å
• b: 11.6164 ± 0.0014 Å
• c: 12.3706 ± 0.0014 Å
• α: 64.34 ± 0.006°
• β: 76.153 ± 0.009°
• γ: 87.211 ± 0.01°
• Cell volume: 1217.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.0805
• Goodness-of-fit parameter for all reflections: 0.725
• Goodness-of-fit parameter for significantly intense reflections: 0.686
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No