Information card for entry 7050117

Structure parameters

• Formula: C13 H18 I N O6 S
• Calculated formula: C13 H18 I N O6 S
• SMILES: I(=O)(c1c(S(=O)(=O)N[C@H](C(=O)OC)CC(C)C)cccc1)=O
• Title of publication: Intra- and intermolecular interactions in the solid state structure of 2-iodylbenzenesulfonamides: a heptacoordinated organic iodine(v) compound
• Authors of publication: Koposov, Alexey Y.; Nemykin, Victor N.; Zhdankin, Viktor V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 998
• a: 15.878 ± 0.004 Å
• b: 8.135 ± 0.011 Å
• c: 13.873 ± 0.006 Å
• α: 90°
• β: 105.53 ± 0.03°
• γ: 90°
• Cell volume: 1727 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections: 0.1702
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No