Information card for entry 4087852

Structure parameters

• Formula: C64 H53 B Cl4 F4 Ir O P3
• Calculated formula: C64 H53 B Cl4 F4 Ir O P3
• SMILES: [IrH](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(/C=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)\c1ccccc1)C#[O].[B](F)(F)(F)[F-].ClC(Cl)Cl
• Title of publication: Sequential Construction Strategy for Rational Design of Luminescent Iridacycles
• Authors of publication: Xu, Hui; Huang, Zi-Ao; Guo, Xugeng; Yang, Yuhui; Hua, Yuhui; Cao, Zexing; Li, Shunhua; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4229
• a: 13.1108 ± 0.0003 Å
• b: 15.3741 ± 0.0003 Å
• c: 15.5758 ± 0.0006 Å
• α: 70.796 ± 0.002°
• β: 74.737 ± 0.002°
• γ: 85.671 ± 0.002°
• Cell volume: 2860.07 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No