Information card for entry 7234298

Structure parameters

• Formula: C29 H20 Cl2 F4 Ir N5 O4
• Calculated formula: C29 H20 Cl2 F4 Ir N5 O4
• SMILES: c1cc(cc2c3c(nc(cc3[Ir]34(c5c(c6cc(cc[n]36)OC)c(nc(c5)F)F)([n]12)[n]1ccccc1C(=O)O4)F)F)OC.C(Cl)Cl
• 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: 12.069 ± 0.003 Å
• b: 12.029 ± 0.003 Å
• c: 19.562 ± 0.005 Å
• α: 90°
• β: 92.189 ± 0.004°
• γ: 90°
• Cell volume: 2837.9 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No