Information card for entry 4344602

Structure parameters

• Formula: C54 H81 B30 Cl9 Ir N3
• Calculated formula: C54 H81 B30 Cl9 Ir N3
• SMILES: [Ir]123([n]4c(c5c1ccc(c5)[C]1567[C]89%10(CC(C)C)[BH]%11%121[BH]1%138[BH]8%149[BH]95%10[BH]5%10%14[BH]%14%138[BH]8%111[BH]17%12[BH]695[BH]%10%1481)cccc4)([n]1c(c4c2ccc(c4)[C]2456[C]789(CC(C)C)[BH]%10%112[BH]2%124[BH]4%135[BH]567[BH]67%13[BH]%13%124[BH]4%102[BH]29%11[BH]856[BH]7%1342)cccc1)[n]1c(c2c3ccc(c2)[C]2345[C]678(CC(C)C)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]392[BH]28%10[BH]745[BH]6%1232)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Homoleptic Tris-Cyclometalated Iridium Complexes with Substituted o-Carboranes: Green Phosphorescent Emitters for Highly Efficient Solution-Processed Organic Light-Emitting Diodes.
• Authors of publication: Kim, Yejin; Park, Sunghee; Lee, Young Hoon; Jung, Jaehoon; Yoo, Seunghyup; Lee, Min Hyung
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 909 - 917
• a: 26.0655 ± 0.0005 Å
• b: 23.0045 ± 0.0005 Å
• c: 13.4263 ± 0.0003 Å
• α: 90°
• β: 113.347 ± 0.001°
• γ: 90°
• Cell volume: 7391.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No