Information card for entry 1550664

Structure parameters

• Formula: C10 H12 N2 O3 S
• Calculated formula: C10 H12 N2 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.[nH]1[nH+]ccc1
• Title of publication: Bioactivity of a radical scavenger bis(pyrazolium <i>p</i>-toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis.
• Authors of publication: Balachandar, S.; Sethuram, M.; Muthuraja, P.; Dhandapani, M.
• Journal of publication: Toxicology research
• Year of publication: 2019
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 421 - 431
• a: 9.36375 ± 0.00015 Å
• b: 15.7571 ± 0.0003 Å
• c: 15.7989 ± 0.0003 Å
• α: 90°
• β: 100.932 ± 0.0017°
• γ: 90°
• Cell volume: 2288.76 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0621
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No