Information card for entry 4338814

Structure parameters

• Formula: C38 H34 F10 Ir N7 O2 P
• Calculated formula: C38 H34 F10 Ir N7 O2 P
• SMILES: c1cccc2[n]1[Ir]13(=C4N2c2ccccc2N4C)(c2c(Cn4ccc[n]14)c(cc(c2)F)F)c1c(Cn2ccc[n]32)c(cc(c1)F)F.C(=O)(C)C.CC#N.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Characterization, and Photophysical and Electroluminescent Properties of Blue-Emitting Cationic Iridium(III) Complexes Bearing Nonconjugated Ligands.
• Authors of publication: Zhang, Fuli; Ma, Dongxin; Duan, Lian; Qiao, Juan; Dong, Guifang; Wang, Liduo; Qiu, Yong
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6596 - 6606
• a: 11.327 ± 0.002 Å
• b: 11.447 ± 0.002 Å
• c: 14.515 ± 0.003 Å
• α: 94.78 ± 0.03°
• β: 91.44 ± 0.03°
• γ: 91.59 ± 0.03°
• Cell volume: 1874 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No