Information card for entry 4078570

Structure parameters

• Formula: C47 H38 Cl F3 Ir N3 P2
• Calculated formula: C47 H38 Cl F3 Ir N3 P2
• SMILES: [Ir]12(Cl)([P](Cc3c2cccc3)(c2ccccc2)c2ccccc2)([P](Cc2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2n1nc(c2)C(F)(F)F
• Title of publication: Mechanistic Investigation of Improved Syntheses of Iridium(III)-Based OLED Phosphors
• Authors of publication: Lin, Cheng-Huei; Chiu, Yuan-Chieh; Chi, Yun; Tao, Yu-Tai; Liao, Liang-Sheng; Tseng, Meu-Rurng; Lee, Gene-Hsiang
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4349
• a: 12.4793 ± 0.0004 Å
• b: 20.8875 ± 0.0007 Å
• c: 15.9283 ± 0.0005 Å
• α: 90°
• β: 109.143 ± 0.001°
• γ: 90°
• Cell volume: 3922.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No