Information card for entry 4516987

Structure parameters

• Formula: C27 H17 F4 Ir N3 O3 P
• Calculated formula: C27 H17 F4 Ir N3 O3 P
• SMILES: [Ir]123(c4c(c5cccc[n]15)c(cc(c4)F)F)(c1c(c4cccc[n]24)c(cc(c1)F)F)[n]1c(P(=O)(O3)O)cccc1
• Title of publication: Cyclometalated Iridium(III) Complexes Incorporating Aromatic Phosphonate Ligands: Syntheses, Structures, and Tunable Optical Properties.
• Authors of publication: Zeng, Dai; Yuan, Xiang-Ai; Liu, Jing-Cui; Li, Li; Wang, Lu-Ping; Qin, Ming-Feng; Bao, Song-Song; Ma, Jing; Zheng, Li-Min
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 15
• Pages of publication: 16543 - 16550
• a: 34.92 ± 0.03 Å
• b: 10.096 ± 0.008 Å
• c: 16.247 ± 0.013 Å
• α: 90°
• β: 104.98 ± 0.014°
• γ: 90°
• Cell volume: 5533 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No