Information card for entry 1555234

Structure parameters

• Formula: C31 H30 F3 Ir N6
• Calculated formula: C31 H30 F3 Ir N6
• SMILES: [Ir]123(=C(Nc4c3cc(cc4)C(F)(F)F)NCCC)(=C3N(C=CN3c3c1cccc3)C)=C1N(C=CN1c1c2cccc1)C
• 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: 14.228 ± 0.005 Å
• b: 15.407 ± 0.006 Å
• c: 16.166 ± 0.006 Å
• α: 86.526 ± 0.004°
• β: 65.199 ± 0.004°
• γ: 85.672 ± 0.004°
• Cell volume: 3206 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1509
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2345
• Weighted residual factors for all reflections included in the refinement: 0.3004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No