Information card for entry 2218956

Structure parameters

• Chemical name: Potassium 2-iodobenzenesulfonate monohydrate
• Formula: C6 H6 I K O4 S
• Calculated formula: C6 H6 I K O4 S
• SMILES: Ic1c(S(=O)(=O)[O-])cccc1.[K+].O
• Title of publication: Potassium 2-iodobenzenesulfonate monohydrate
• Authors of publication: Arshad, Muhammad Nadeem; Khan, Islam Ullah; Ahmad, Saeed; Shafiq, Muhammad; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m994
• a: 13.8993 ± 0.0004 Å
• b: 9.0678 ± 0.0003 Å
• c: 8.1654 ± 0.0002 Å
• α: 90°
• β: 92.26 ± 0.002°
• γ: 90°
• Cell volume: 1028.33 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes