Information card for entry 7130540

Structure parameters

• Formula: C13 H19 N O3 S
• Calculated formula: C13 H19 N O3 S
• 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: 12.307 ± 0.003 Å
• b: 10.929 ± 0.002 Å
• c: 10.159 ± 0.002 Å
• α: 90°
• β: 90.12 ± 0.03°
• γ: 90°
• Cell volume: 1366.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No