Information card for entry 7241699

Structure parameters

• Formula: C13 H11 Na O6 S
• Calculated formula: C13 H11 Na O6 S
• Title of publication: Sustainable access to sulfonic acids from halides and thiourea dioxide with air
• Authors of publication: Zhang, Hui; Wang, Ming; Jiang, Xuefeng
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 23
• Pages of publication: 8238 - 8242
• a: 16.2484 ± 0.0001 Å
• b: 11.3597 ± 0.0001 Å
• c: 8.2456 ± 0.0001 Å
• α: 90°
• β: 100.148 ± 0.001°
• γ: 90°
• Cell volume: 1498.14 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0733
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No