Information card for entry 7062717

Structure parameters

• Formula: C30 H17 F7 Ir N7
• Calculated formula: C30 H17 F7 Ir N7
• SMILES: [Ir]123([n]4ccccc4c4c(F)nc(F)cc24)([n]2c(c4c3cc(F)cc4F)cc(cc2)C)n2nc(nc2c2[n]1cccc2)C(F)(F)F
• Title of publication: Asymmetric [Ir(C1^N1)(C2^N2)(L^X)]-tris-heteroleptic iridium(iii) complexes enable deep blue phosphorescent emission
• Authors of publication: Gu, Li; Li, Shuaibing; Han, Huabo; Wang, Xinzhong; Zhou, Changjiang; Lu, Junjian; Zhou, Liang; Lu, Guangzhao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 40
• Pages of publication: 18603 - 18609
• a: 15.8449 ± 0.0006 Å
• b: 10.4597 ± 0.0004 Å
• c: 34.0306 ± 0.0013 Å
• α: 90°
• β: 95.784 ± 0.004°
• γ: 90°
• Cell volume: 5611.3 ± 0.4 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No