Information card for entry 2220221

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dimethylacetamide‒4-iodobenzenesulfonic acid‒water (1/1/1)
• Formula: C10 H16 I N O5 S
• Calculated formula: C10 H16 I N O5 S
• SMILES: Ic1ccc(S(=O)(=O)O)cc1.O.O=C(N(C)C)C
• Title of publication: <i>N</i>,<i>N</i>-Dimethylacetamide‒4-iodobenzenesulfonic acid‒water (1/1/1)
• Authors of publication: Liu, Rui; Li, Yu-Feng; Luo, Wei; Chang, Jin; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2376
• a: 14.173 ± 0.003 Å
• b: 7.748 ± 0.0015 Å
• c: 13.272 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1457.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes