Information card for entry 7029539

Structure parameters

• Formula: C32 H22 F8 Ir N4 P
• Calculated formula: C32 H22 F8 Ir N4 P
• SMILES: [Ir]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1c2cc(cc1)F)[n]1ccccc1c1c3cc(cc1)F.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Green-emitting iridium(iii) complexes containing sulfanyl- or sulfone-functionalized cyclometallating 2-phenylpyridine ligands.
• Authors of publication: Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5343 - 5356
• a: 13.9523 ± 0.0009 Å
• b: 13.9523 ± 0.0009 Å
• c: 26.0654 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4394.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0172
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No