Information card for entry 4069642

Structure parameters

• Formula: C46 H34 F6 Ir N6 P
• Calculated formula: C46 H34 F6 Ir N6 P
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2ccccc2c2[n]1cc(cc2)C#Cc1ccc(NCc2ncccc2)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Conversion from ILCT to LLCT/MLCT Excited State by Heavy Metal Ion Binding in Iridium(III) Complexes with Functionalized 2,2′-Bipyridyl Ligands
• Authors of publication: Zhao, Na; Wu, Yu-Hui; Wen, Hui-Min; Zhang, Xu; Chen, Zhong-Ning
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5603
• a: 17.081 ± 0.005 Å
• b: 12.896 ± 0.004 Å
• c: 18.368 ± 0.005 Å
• α: 90°
• β: 98.918 ± 0.005°
• γ: 90°
• Cell volume: 3997 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No