Information card for entry 1555235

Structure parameters

• Formula: C39 H34 F3 Ir N6
• Calculated formula: C39 H34 F3 Ir N6
• SMILES: C1(Nc2ccc(cc2[Ir]23=1(=C1N(c4ccccc4N1c1ccccc21)C)=C1N(c2ccccc2N1c1ccccc31)C)C(F)(F)F)NCCC
• Title of publication: Mixed-carbene cyclometalated iridium complexes with saturated blue luminescence.
• Authors of publication: Na, Hanah; Cañada, Louise M; Wen, Zhili; I-Chia Wu, Judy; Teets, Thomas S.
• Journal of publication: Chemical science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 6254 - 6260
• a: 27.27 ± 0.008 Å
• b: 20.718 ± 0.006 Å
• c: 14.832 ± 0.004 Å
• α: 90°
• β: 116.007 ± 0.003°
• γ: 90°
• Cell volume: 7531 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No