Information card for entry 7040756

Structure parameters

• Chemical name: [(4,4'-diphenyl-2,2'-bipyridine)-bis-(2,4-diphenylpyridine)-iridium(III)] hexafluorophosphate
• Formula: C57 H42 Cl2 F6 Ir N4 P
• Calculated formula: C56 H40 F6 Ir N4 P
• 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: 12.7576 ± 0.0006 Å
• b: 31.8777 ± 0.0015 Å
• c: 25.0229 ± 0.001 Å
• α: 90°
• β: 106.076 ± 0.002°
• γ: 90°
• Cell volume: 9778.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.093
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No