Information card for entry 1550889

Structure parameters

• Formula: C56.5 H46 B Cl3 F12 Ir N6 P
• Calculated formula: C56.5 H46 B Cl3 F12 Ir N6 P
• SMILES: [Ir]12([n]3ccccc3c3c1cc(F)cc3F)([n]1ccccc1c1c2cc(F)cc1F)([n]1ccc(cc1)c1ccc(C2=c3[n](c(cc3C)C)[B](F)(F)n3c2c(C)cc3C)cc1)C#[N]c1c(C)cccc1C.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated Iridium-BODIPY Ratiometric O2 Sensors
• Authors of publication: Choung, Ku Sun; Marroquin, Karen; Teets, Thomas S.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.868 ± 0.003 Å
• b: 14.021 ± 0.003 Å
• c: 20.638 ± 0.005 Å
• α: 105.005 ± 0.003°
• β: 92.613 ± 0.003°
• γ: 95.539 ± 0.003°
• Cell volume: 3015.3 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.385
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No