Information card for entry 2012159

Structure parameters

• Chemical name: 2-Iodo-4-nitroaniline
• Formula: C6 H5 I N2 O2
• Calculated formula: C6 H5 I N2 O2
• SMILES: Nc1c(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: 7.1647 ± 0.0004 Å
• b: 7.9572 ± 0.0004 Å
• c: 8.0489 ± 0.0005 Å
• α: 67.905 ± 0.003°
• β: 86.956 ± 0.003°
• γ: 65.744 ± 0.002°
• Cell volume: 384.84 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes