Information card for entry 2015460

Structure parameters

• Common name: 4-Iodo-N,N-bis(2-nitrophenylsulfonyl)aniline
• Chemical name: 4-iodophenylimino bis(2-nitrobenzenesulfinate)
• Formula: C18 H12 I N3 O8 S2
• Calculated formula: C18 H12 I N3 O8 S2
• SMILES: c1(ccc(I)cc1)N(S(=O)(=O)c1c(N(=O)=O)cccc1)S(=O)(=O)c1c(N(=O)=O)cccc1
• Title of publication: 4-Iodo-<i>N</i>,<i>N</i>-bis(2-nitrophenylsulfonyl)aniline: a three-dimensional framework structure built from six independent C—H···O hydrogen bonds
• Authors of publication: Low, John N.; Skakle, Janet M. S.; Wardell, James L.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o423 - o425
• a: 12.168 ± 0.0002 Å
• b: 18.6695 ± 0.0004 Å
• c: 9.0443 ± 0.0002 Å
• α: 90°
• β: 100.03 ± 0.002°
• γ: 90°
• Cell volume: 2023.2 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes