Information card for entry 2018678

Structure parameters

• Chemical name: 4-Iodo-<i>N</i>-(4-methoxyphenyl)benzenesulfonamide
• Formula: C13 H12 I N O3 S
• Calculated formula: C13 H12 I N O3 S
• SMILES: Ic1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
• Title of publication: Eight isostructural 4,4'-disubstituted <i>N</i>-phenylbenzenesulfonamides
• Authors of publication: Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o421 - o426
• a: 21.6853 ± 0.0008 Å
• b: 12.657 ± 0.0005 Å
• c: 5.0586 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.44 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes