Information card for entry 4028503

Structure parameters

• Formula: C36 H22 Cl2 F13 Ir N6
• Calculated formula: C36 H22 Cl2 F13 Ir N6
• SMILES: C(c1nn2c(c3cc(cc[n]3[Ir]342(c2c(c5cc(cc[n]35)C)c(c(c(c2)F)C(F)(F)F)F)c2c(c3cc(cc[n]43)C)c(c(c(c2)F)C(F)(F)F)F)C)n1)(F)(F)F.C(Cl)Cl
• 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: 10.349 ± 0.0002 Å
• b: 11.8478 ± 0.0002 Å
• c: 15.8534 ± 0.0002 Å
• α: 109.257 ± 0.001°
• β: 91.904 ± 0.001°
• γ: 97.133 ± 0.001°
• Cell volume: 1815.15 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No