Information card for entry 7130543

Structure parameters

• Formula: C12 H16 F6 N P
• Calculated formula: C12 H16 F6 N P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[N+]1(=C(c2c(C1(C)C)cccc2)C)C
• Title of publication: Reactions of Sulfoxides with Reactive Oxygen Species to Reveal the Radical Chemistry of Pollution-Derived Particulate Matter
• Authors of publication: Soltau, Carl P.; Brown, Zachary; Brock, Aidan J.; Martyn, Alexander P.; Blinco, James P.; Miljevic, Branka; McMurtrie, John C.; Bottle, Steven E.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.8169 ± 0.0006 Å
• b: 6.4663 ± 0.0002 Å
• c: 22.5305 ± 0.0007 Å
• α: 90°
• β: 96.669 ± 0.003°
• γ: 90°
• Cell volume: 2722.87 ± 0.15 ų
• Cell temperature: 100.1 ± 0.2 K
• Ambient diffraction temperature: 100.1 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No