Information card for entry 2103229

Structure parameters

• Chemical name: N,N-Bis(3'-nitrophenylsulfonyl)-4-iodoaniline
• Formula: C18 H12 I N3 O8 S2
• Calculated formula: C18 H12 I N3 O8 S2
• SMILES: Ic1ccc(N(S(=O)(=O)c2cc(N(=O)=O)ccc2)S(=O)(=O)c2cc(N(=O)=O)ccc2)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: 18.1057 ± 0.0004 Å
• b: 11.3671 ± 0.0003 Å
• c: 11.1174 ± 0.0003 Å
• α: 90°
• β: 113.272 ± 0.0016°
• γ: 90°
• Cell volume: 2101.91 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes