Information card for entry 7060807

Structure parameters

• Formula: C65 H52 Cl3 F6 Ir N5 P
• Calculated formula: C65 H52 Cl3 F6 Ir N5 P
• SMILES: [Ir]123([n]4c(cccc4)c4c2cc(CC(c2ccccc2)c2ccccc2)cc4)([n]2c(c4[n]1n(c1ccccc1)cc4)cccc2)[n]1c(c2c3cc(CC(c3ccccc3)c3ccccc3)cc2)cccc1.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl
• Title of publication: Cationic iridium complexes with an alkyl-linked bulky group at the cyclometalating ligand: synthesis, characterization, and suppression of phosphorescence concentration-quenching
• Authors of publication: Song, Yongjun; Ren, Hao; Meng, Xianwen; He, Lei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 15312 - 15320
• a: 12.775 ± 0.003 Å
• b: 15.234 ± 0.003 Å
• c: 16.485 ± 0.003 Å
• α: 70.82 ± 0.03°
• β: 79.66 ± 0.03°
• γ: 74.7 ± 0.03°
• Cell volume: 2907.5 ± 1.2 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 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: 0.0752
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No