Information card for entry 4133278

Structure parameters

• Common name: bis(Methanesulfonyl)peroxide
• Chemical name: (((Methylsulfonyl)peroxy)sulfonyl)methane
• Formula: C2 H6 O6 S2
• Calculated formula: C2 H6 O6 S2
• SMILES: S(=O)(=O)(OOS(=O)(=O)C)C
• Title of publication: Late-Stage Aromatic C-H Oxygenation.
• Authors of publication: Börgel, Jonas; Tanwar, Lalita; Berger, Florian; Ritter, Tobias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 47
• Pages of publication: 16026 - 16031
• a: 5.3608 ± 0.0003 Å
• b: 7.6509 ± 0.0004 Å
• c: 8.9401 ± 0.0006 Å
• α: 93.728 ± 0.006°
• β: 94.854 ± 0.005°
• γ: 105.912 ± 0.004°
• Cell volume: 349.87 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No