Information card for entry 4028501

Structure parameters

• Formula: C34 H24 Cl2 F7 Ir N6
• Calculated formula: C34 H24 Cl2 F7 Ir N6
• SMILES: [Ir]123([n]4ccc(cc4c4c(F)cc(F)cc24)C)([n]2ccc(cc2c2c(F)cc(F)cc32)C)[n]2ccc(cc2c2n1nc(n2)C(F)(F)F)C.ClCCl
• Title of publication: Rational Design, Synthesis, and Characterization of Deep Blue Phosphorescent Ir(III) Complexes Containing (4'-Substituted-2'-pyridyl)-1,2,4-triazole Ancillary Ligands
• Authors of publication: Hea Jung Park; Ji Na Kim; Hyun-Ji Yoo; Kyung-Ryang Wee; Sang Ook Kang; Dae Won Cho; Ung Chan Yoon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8054 - 8064
• a: 11.2827 ± 0.0011 Å
• b: 19.8394 ± 0.0019 Å
• c: 14.7376 ± 0.0014 Å
• α: 90°
• β: 90.385 ± 0.003°
• γ: 90°
• Cell volume: 3298.8 ± 0.5 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No