Information card for entry 7043547

Structure parameters

• Formula: C33 H34 B11 F6 Ir N4 P
• Calculated formula: C34 H34 B10 F6 Ir N4 P
• SMILES: [BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]%15%16%17[BH]25([BH]27%16[BH]1%12%15[BH]68%102)[CH]4%14%17[C]39%11%13c1ccc2c3cccc[n]3[Ir]34(c5c(c6cccc[n]36)cccc5)(c3ccccc3c3cccc[n]43)[n]2c1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Novel phosphorescent cationic iridium(III) complexes with o- carboranylation on the ancillary N^N ligand
• Authors of publication: Li, Xiang; Yin, Yongheng; Yan, Hong; Lu, Changsheng; Zhao, Qiang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.659 ± 0.009 Å
• b: 16.699 ± 0.011 Å
• c: 19.574 ± 0.012 Å
• α: 84.627 ± 0.011°
• β: 74.209 ± 0.01°
• γ: 85.5 ± 0.011°
• Cell volume: 4271 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No