Information card for entry 7130539

Structure parameters

• Formula: C14 H21 N O3 S
• Calculated formula: C14 H21 N O3 S
• SMILES: S(=O)(=O)(CON1C(C)(c2ccccc2C1(C)C)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: 7.831 ± 0.0016 Å
• b: 8.275 ± 0.0017 Å
• c: 22.589 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1463.8 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No