Information card for entry 7234297

Structure parameters

• Formula: C28 H18 F4 Ir N5 O2
• Calculated formula: C28 H18 F4 Ir N5 O2
• SMILES: Cc1cc2c3c(nc(cc3[Ir]34(c5c(c6cc(C)cc[n]36)c(nc(c5)F)F)([n]2cc1)[n]1c(cccc1)C(=O)O4)F)F
• Title of publication: Photophysical and electroluminescence properties of bis(2',6'-difluoro-2,3'-bipyridinato-N,C4')iridium(picolinate) complexes: effect of electron-withdrawing and electron-donating group substituents at the 4' position of the pyridyl moiety of the cyclometalated ligand
• Authors of publication: K. S. Bejoymohandas; Arunandan Kumar; S. Varughese; E. Varathan; V. Subramanian; M. L. P. Reddy
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7405 - 7420
• a: 16.765 ± 0.002 Å
• b: 15.096 ± 0.008 Å
• c: 20.642 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5224 ± 3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 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: 0.09
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No