Information card for entry 4344601

Structure parameters

• Formula: C41 H58 B30 Cl4 Ir N3
• Calculated formula: C41 H58 B30 Cl4 Ir N3
• SMILES: [Ir]123([n]4c(c5c1ccc(c5)[C]1567[BH]89%10[CH]%11%121[BH]1%139[BH]9%14%11[BH]%11%15%16[BH]%175([BH]568[BH]6%11%17[BH]%1015[BH]%139%156)[BH]7%12%14%16)cccc4)([n]1c(c4c2ccc(c4)[C]2456[CH]789[BH]%10%115[BH]5%124[BH]4%132[BH]2%14%15[BH]%167([BH]78%11[BH]8%10%12[BH]542[BH]%14%1678)[BH]69%13%15)cccc1)[n]1c(c2c3ccc(c2)[C]2345[BH]678[BH]9%102[BH]2%113[CH]3%124[BH]4%13%11[BH]%11%102[BH]269[BH]697[BH]34([BH]%13%1126)[BH]58%129)cccc1.C(Cl)Cl.C(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: 13.622 ± 0.003 Å
• b: 29.108 ± 0.006 Å
• c: 29.17 ± 0.006 Å
• α: 90°
• β: 91.74 ± 0.03°
• γ: 90°
• Cell volume: 11561 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.62998 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No