Information card for entry 2012160

Structure parameters

• Chemical name: 2-Iodo-4-nitroaniline
• Formula: C6 H5 I N2 O2
• Calculated formula: C6 H5 I N2 O2
• SMILES: c1(N)c(I)cc(N(=O)=O)cc1
• Title of publication: Triclinic and orthorhombic polymorphs of 2-iodo-4-nitroaniline: interplay of hydrogen bonds, nitro···I interactions and aromatic π‒π-stacking interactions
• Authors of publication: McWilliam, Susan A.; Skakle, Janet M.S.; Low, John N.; Wardell, James L.; Garden, Simon J.; Pinto, Angelo C.; Torres, Jose C.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 942 - 945
• a: 7.4215 ± 0.0005 Å
• b: 12.6755 ± 0.0009 Å
• c: 16.4638 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548.77 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1376
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes