Information card for entry 4514543

Structure parameters

• Formula: C48 H34 F6 Ir N3 P2 S2
• Calculated formula: C48 H34 F6 Ir N3 P2 S2
• SMILES: C(c1ccc2c3ccccc3[Ir]34(c5c(c6ccc(C(F)(F)F)c[n]36)cccc5)([n]2c1)[S]=P(c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)S4)(F)(F)F
• Title of publication: Fast Synthesis of Iridium(III) Complexes Incorporating a Bis(diphenylphorothioyl)amide Ligand for Efficient Pure Green OLEDs.
• Authors of publication: Liang, Xiao; Zhang, Feng; Yan, Zhi-Ping; Wu, Zheng-Guang; Zheng, Youxuan; Cheng, Gang; Wang, Yi; Zuo, Jing-Lin; Pan, Yi; Che, Chi-Ming
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 7184 - 7191
• a: 16.1766 ± 0.0011 Å
• b: 30.685 ± 0.002 Å
• c: 38.766 ± 0.003 Å
• α: 107.332 ± 0.001°
• β: 95.731 ± 0.001°
• γ: 100.093 ± 0.001°
• Cell volume: 17846 ± 2 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: 0.0935
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No