Information card for entry 7036106

Structure parameters

• Chemical name: [4,4'-bis(tert-butyl)-2,2'-bipyridyl] bis[1-methyl-3-(2-pyridyl)pyridin-4-yl-ium-C4,N?]iridium(III) tris(hexafluorophosphate) tris(acetone) solvate
• Formula: C49 H62 F18 Ir N6 O3 P3
• Calculated formula: C49 H62 F18 Ir N6 O3 P3
• Title of publication: Water-soluble Ir(iii) complexes of deprotonated N-methylbipyridinium ligands: fluorine-free blue emitters.
• Authors of publication: Coe, Benjamin J.; Helliwell, Madeleine; Sánchez, Sergio; Peers, Martyn K.; Scrutton, Nigel S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15420 - 15423
• a: 10.5238 ± 0.0002 Å
• b: 43.9969 ± 0.0015 Å
• c: 12.3994 ± 0.0003 Å
• α: 90°
• β: 99.663 ± 0.002°
• γ: 90°
• Cell volume: 5659.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No