Information card for entry 4075093

Structure parameters

• Formula: C47 H35 Ir N2 O2
• Calculated formula: C47 H35 Ir N2 O2
• SMILES: [Ir]123([n]4c5ccccc5ccc4c4ccc(cc24)c2ccccc2)([n]2c4ccccc4ccc2c2ccc(cc32)c2ccccc2)[O]=C(C=C(O1)C)C
• Title of publication: Synthesis and Photophysical, Electrochemical, and Electrophosphorescent Properties of a Series of Iridium(III) Complexes Based on Quinoline Derivatives and Different β-Diketonate Ligands
• Authors of publication: Zhao, Qiang; Jiang, Chang-Yun; Shi, Mei; Li, Fu-You; Yi, Tao; Cao, Yong; Huang, Chun-Hui
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 3631
• a: 14.72 ± 0.004 Å
• b: 19.528 ± 0.005 Å
• c: 13.172 ± 0.003 Å
• α: 90°
• β: 109.675 ± 0.003°
• γ: 90°
• Cell volume: 3565.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No