Information card for entry 4032147

Structure parameters

• Formula: H8 N2 O8 S2
• Calculated formula: H8 N2 O8 S2
• SMILES: [NH4+].[NH4+].S(=O)(=O)([O-])OOS(=O)(=O)[O-]
• Title of publication: Oxidation of Aromatic Aldehydes to Esters: A Sulfate Radical Redox System.
• Authors of publication: Guo, Ya-Fei; Mahmood, Sajid; Xu, Bao-Hua; Yao, Xiao-Qian; He, Hong-Yan; Zhang, Suo-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1591 - 1599
• a: 6.1336 ± 0.0017 Å
• b: 7.936 ± 0.002 Å
• c: 7.765 ± 0.002 Å
• α: 90°
• β: 94.959 ± 0.004°
• γ: 90°
• Cell volume: 376.56 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No