Information card for entry 2103231

Structure parameters

• Chemical name: N-(4'-Iodophenylsulfonyl)-4-methyl-2-nitroaniline
• Formula: C13 H11 I N2 O4 S
• Calculated formula: C13 H11 I N2 O4 S
• SMILES: S(=O)(=O)(Nc1c(N(=O)=O)cc(C)cc1)c1ccc(I)cc1
• Title of publication: Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic π···π stacking interactions
• Authors of publication: Kelly, Craig J.; Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 94 - 108
• a: 5.4333 ± 0.0002 Å
• b: 10.9336 ± 0.0005 Å
• c: 12.5713 ± 0.0007 Å
• α: 95.5668 ± 0.0018°
• β: 93.0809 ± 0.0017°
• γ: 101.423 ± 0.0017°
• Cell volume: 726.52 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes