Information card for entry 4075094

Structure parameters

• Formula: C64 H48 Cl4 Ir2 N4 O4 S4
• Calculated formula: C64 H46 Cl3.96 Ir2 N4 O4 S4
• 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: 13.9461 ± 0.001 Å
• b: 15.973 ± 0.0012 Å
• c: 16.2461 ± 0.0016 Å
• α: 71.238 ± 0.015°
• β: 77.455 ± 0.015°
• γ: 67.386 ± 0.015°
• Cell volume: 3145.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No