Information card for entry 2103328

Structure parameters

• Chemical name: 2,4-Diiodo-3-nitroaniline
• Formula: C6 H4 I2 N2 O2
• Calculated formula: C6 H4 I2 N2 O2
• SMILES: Nc1c(I)c(N(=O)=O)c(I)cc1
• Title of publication: Interplay of hydrogen bonds, iodo···nitro interactions and aromatic π···π stacking interactions in iodo-nitroanilines
• Authors of publication: Garden, Simon J.; Fontes, Silvia P.; Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 701 - 709
• a: 7.6069 ± 0.0003 Å
• b: 12.5917 ± 0.0004 Å
• c: 10.2546 ± 0.0003 Å
• α: 90°
• β: 106.669 ± 0.0016°
• γ: 90°
• Cell volume: 940.95 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes