Information card for entry 7708694

Structure parameters

• Formula: C39 H49 B9 Cl9 Ir N4
• Calculated formula: C39 H49 B9 Cl9 Ir N4
• SMILES: [BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]581[CH]6%13[C]147[B]42([BH]%10%12([BH]39%114)[H]%14)[Ir]23(c4ccccc4c4cccc[n]24)([n]2c(cc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc[n]32)[n]2c1cccc2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Three types of charged ligand-based neutral phosphorescent iridium(iii) complexes featuring nido-carborane: synthesis, structures, and solution processed organic light-emitting diode applications
• Authors of publication: Li, Qiuxia; Shi, Chao; Huang, Manli; Zhang, Xinghua; Sun, Fangxiang; Zheng, Ying; Yan, Hong; Yang, Chuluo; Yuan, Aihua
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 10.0398 ± 0.0007 Å
• b: 13.8768 ± 0.0009 Å
• c: 18.2289 ± 0.0012 Å
• α: 97.701 ± 0.001°
• β: 91.015 ± 0.001°
• γ: 98.251 ± 0.001°
• Cell volume: 2488.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No