Information card for entry 7036107

Structure parameters

• Chemical name: (2,2'-bipyridyl) bis[1-methyl-3-(2-pyridyl)pyridin-4-yl-ium-C4,N?]iridium(III) tris(hexafluorophosphate) bis(acetonitrile) solvate
• Formula: C36 H34 F18 Ir N8 P3
• Calculated formula: C36 H34 F18 Ir N8 P3
• SMILES: [Ir]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1c[n+](ccc21)C)[n]1ccccc1c1c[n+](ccc31)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• 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: 16.815 ± 0.005 Å
• b: 11.822 ± 0.003 Å
• c: 22.655 ± 0.012 Å
• α: 90°
• β: 111.57 ± 0.05°
• γ: 90°
• Cell volume: 4188 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No