Information card for entry 2208780

Structure parameters

• Chemical name: Potassium 2-methyl-5-nitrobenzenesulfonate
• Formula: C7 H6 K N O5 S
• Calculated formula: C7 H6 K N O5 S
• SMILES: [K+].Cc1c(cc(cc1)N(=O)=O)S(=O)(=O)[O-]
• Title of publication: Potassium 2-methyl-5-nitrobenzenesulfonate
• Authors of publication: Yong-Rong Xie; Gui-Rong Lui; Xiao-Yong Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m1016 - m1017
• a: 14.139 ± 0.004 Å
• b: 9.367 ± 0.003 Å
• c: 7.124 ± 0.002 Å
• α: 90°
• β: 98.652 ± 0.004°
• γ: 90°
• Cell volume: 932.8 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes