Information card for entry 4516986

Structure parameters

• Formula: C31 H31 Ir N3 O5 P
• Calculated formula: C31 H31 Ir N3 O5 P
• SMILES: [Ir]123(OP(=O)(O)c4[n]1cccc4)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.OCCOCC
• 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: 12.232 ± 0.002 Å
• b: 15.846 ± 0.003 Å
• c: 15.553 ± 0.003 Å
• α: 90°
• β: 105.279 ± 0.003°
• γ: 90°
• Cell volume: 2908.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No