Information card for entry 7062718

Structure parameters

• Formula: C31 H21 F7 Ir N7 O
• Calculated formula: C30 H17 F7 Ir N7
• SMILES: [Ir]123([n]4ccccc4c4c(F)nc(F)cc24)([n]2c(c4c3cc(F)cc4F)cc(cc2)C)[n]2c(c3nc(nn13)C(F)(F)F)cccc2
• 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: 22.4391 ± 0.0011 Å
• b: 16.4322 ± 0.0008 Å
• c: 17.4014 ± 0.0007 Å
• α: 90°
• β: 108.645 ± 0.005°
• γ: 90°
• Cell volume: 6079.6 ± 0.5 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No