Information card for entry 1554197

Structure parameters

• Common name: Ir(tfmpqz)2(tpip)
• Chemical name: Bis(4-(3,5-bis(trifluoromethyl)phenyl)quinazoline)(tetraphenylimidodiphosphinate)iridium(III)
• Formula: C56 H34 F12 Ir N5 O2 P2
• Calculated formula: C56 H34 F12 Ir N5 O2 P2
• SMILES: c12cc(C(F)(F)F)cc(c2[Ir]23(c4c(C(F)(F)F)cc(C(F)(F)F)cc4c4c5c(cccc5)nc[n]24)([n]2c1c1c(cccc1)nc2)[O]=P(c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)O3)C(F)(F)F
• Title of publication: Highly efficient yellow electroluminescence of iridium complexes with good electron mobility
• Authors of publication: Han, Hua-Bo; Ma, Xiao-Feng; Wu, Zheng-Guang; Zheng, You-Xuan
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 1284
• a: 22.853 ± 0.003 Å
• b: 23.83 ± 0.003 Å
• c: 18.909 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10298 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No