Information card for entry 7050116

Structure parameters

• Common name: Alex-3
• Formula: C10 H12 I N O6 S
• Calculated formula: C10 H12 I N O6 S
• SMILES: I(=O)(c1c(S(=O)(=O)N[C@@H](C)C(=O)OC)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: 7.5196 ± 0.0015 Å
• b: 8.1049 ± 0.0016 Å
• c: 11.426 ± 0.002 Å
• α: 101.53 ± 0.03°
• β: 96.26 ± 0.03°
• γ: 100.54 ± 0.03°
• Cell volume: 663.1 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections: 0.1524
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No