Information card for entry 7040757

Structure parameters

• Chemical name: [(2,2'-bipyridine)-bis-(2-phenylpyridine)-iridium(III)] hexafluorophosphate
• Formula: C32 H24 F6 Ir N4 P
• Calculated formula: C32 H24 F6 Ir N4 P
• SMILES: c12ccccc1c1cccc[n]1[Ir]132(c2ccccc2c2cccc[n]32)[n]2ccccc2c2cccc[n]12.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes for iTMC-LEECs.
• Authors of publication: Suhr, Kristin J.; Bastatas, Lyndon D.; Shen, Yulong; Mitchell, Lauren A.; Frazier, Gary A.; Taylor, David W.; Slinker, Jason D.; Holliday, Bradley J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17807 - 17823
• a: 10.856 ± 0.0007 Å
• b: 15.7756 ± 0.0008 Å
• c: 33.3846 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5717.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No