Information card for entry 7130541

Structure parameters

• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• 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: 7.985 ± 0.0016 Å
• b: 6.685 ± 0.0013 Å
• c: 9.44 ± 0.0019 Å
• α: 90°
• β: 100.86 ± 0.03°
• γ: 90°
• Cell volume: 494.88 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No