Information card for entry 7040754

Structure parameters

• Chemical name: [(2,2'-bipyridine)-bis-(2-[(1,1'-biphenyl)-3-yl]pyridine)-iridium(III)] hexafluorophosphate
• Formula: C44 H32 F6 Ir N4 P
• Calculated formula: C44 H32 F6 Ir N4 P
• SMILES: c12ccc(cc1c1cccc[n]1[Ir]132(c2ccc(cc2c2cccc[n]32)c2ccccc2)[n]2ccccc2c2cccc[n]12)c1ccccc1.[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: 15.17 ± 0.006 Å
• b: 13.235 ± 0.005 Å
• c: 22.479 ± 0.006 Å
• α: 90°
• β: 126.298 ± 0.017°
• γ: 90°
• Cell volume: 3637 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No