Information card for entry 4078568

Structure parameters

• Formula: C33 H29 Cl2 F2 Ir N P S
• Calculated formula: C33 H29 Cl2 F2 Ir N P S
• SMILES: [Ir]1(Cl)(Cl)([S]2CCCC2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(c3c1cc(cc3F)F)cccc2
• 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: 10.661 ± 0.0008 Å
• b: 13.0231 ± 0.001 Å
• c: 21.6671 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3008.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No