Information card for entry 2023346

Structure parameters

• Chemical name: (2,9-Dimethyl-1,10-phenanthroline)bis[2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate
• Formula: C36 H28 F6 Ir N4 P
• Calculated formula: C36 H28 F6 Ir N4 P
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2c(ccc3ccc4ccc([n]1c4c23)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: (2,9-Dimethyl-1,10-phenanthroline)bis[2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate and (2,9-dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate–diethyl ether–acetonitrile (1/0.61/0.78)
• Authors of publication: Gienau, Trevor J.; Clay, Malachi; Brennessel, William W.; Reed, Carly R.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 11.413 ± 0.0001 Å
• b: 17.1627 ± 0.0001 Å
• c: 31.7109 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6211.46 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0245
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No