Information card for entry 2013211

Structure parameters

• Formula: C12 H9 I N2 O2 S
• Calculated formula: C12 H9 I N2 O2 S
• SMILES: c1(ccc(I)cc1)NSc1c(cccc1)N(=O)=O
• Title of publication: 4-Iodo-<i>N</i>-(2-nitrophenylsulfanyl)aniline: π-stacked sheets generated by a combination of N—H···O and C—H···O hydrogen bonds
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o95 - o97
• a: 7.4171 ± 0.0002 Å
• b: 22.1145 ± 0.0008 Å
• c: 15.7093 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2576.73 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes