Information card for entry 4350143

Structure parameters

• Formula: C49 H34 Cl2 F6 Ir N4 O0 P
• Calculated formula: C49 H34 Cl2 F6 Ir N4 P
• SMILES: [Ir]123([n]4ccc5ccccc5c4c4ccccc24)([n]2ccc4ccccc4c2c2ccccc32)[n]2ccc3ccccc3c2c2[n]1ccc1c2cccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Series of new cationic iridium(III) complexes with tunable emission wavelength and excited state properties: structures, theoretical calculations, and photophysical and electrochemical properties.
• Authors of publication: Zhao, Qiang; Liu, Shujuan; Shi, Mei; Wang, Chuanming; Yu, Mengxiao; Li, Lei; Li, Fuyou; Yi, Tao; Huang, Chunhui
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6152 - 6160
• a: 11.919 ± 0.002 Å
• b: 14.675 ± 0.003 Å
• c: 15.736 ± 0.003 Å
• α: 116.18 ± 0.03°
• β: 94.94 ± 0.03°
• γ: 98.5 ± 0.03°
• Cell volume: 2407.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No