Information card for entry 4514075

Structure parameters

• Formula: C43 H37 F2 Ir N4
• Calculated formula: C43 H37 F2 Ir N4
• SMILES: c1cc2c(c3c4c(cc(cc4)F)[Ir]45(c6c(c7c8c(cc[n]47)cccc8)ccc(c6)F)([n]13)[N](=C(c1ccccc1)N5C(C)C)C(C)C)cccc2
• Title of publication: Rational Design and Characterization of Heteroleptic Phosphorescent Complexes for Highly Efficient Deep-Red Organic Light-Emitting Devices.
• Authors of publication: Li, Guomeng; Li, Ping; Zhuang, Xuming; Ye, Kaiqi; Liu, Yu; Wang, Yue
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 11749 - 11758
• a: 9.7913 ± 0.0005 Å
• b: 13.4826 ± 0.0007 Å
• c: 14.3591 ± 0.0007 Å
• α: 103.936 ± 0.001°
• β: 97.168 ± 0.001°
• γ: 101.758 ± 0.001°
• Cell volume: 1770.77 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No