Information card for entry 7044388

Structure parameters

• Formula: C37.04 H21 F11.98 Ir N4 O2
• Calculated formula: C37 H21 F12 Ir N4 O2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2c(nc(c4)C(F)(F)F)C(F)(F)F)c2ccccc2cc1)[n]1c(c2c(cc1)cccc2)c1c3c(nc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Efficient orange-red electroluminescence of iridium complexes with 1-(2,6-bis(trifluoromethyl)pyridin-4-yl)isoquinoline and 4-(2,6-bis(trifluoromethyl)pyridin-4-yl)quinazoline ligands
• Authors of publication: Han, Hua-Bo; Cui, Rongzhen; Lu, Guang-Zhao; Wu, Zheng-Guang; Zheng, Youxuan; Zhou, Liang; Zhang, Hongjie
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.0271 ± 0.0007 Å
• b: 11.3724 ± 0.0008 Å
• c: 15.8214 ± 0.001 Å
• α: 83.59 ± 0.001°
• β: 79.727 ± 0.001°
• γ: 71.768 ± 0.001°
• Cell volume: 1850.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0561
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No