Information card for entry 2012907

Structure parameters

• Chemical name: 2,6-Diiodo-4-nitrophenol
• Formula: C6 H3 I2 N O3
• Calculated formula: C6 H3 I2 N O3
• SMILES: c1(O)c(I)cc(N(=O)=O)cc1I
• Title of publication: 2,6-Diiodo-4-nitrophenol, 2,6-diiodo-4-nitrophenyl acetate and 2,6-diiodo-4-nitroanisole: interplay of hydrogen bonds, iodo‒nitro interactions and aromatic π‒π-stacking interactions to give supramolecular structures in one, two and three dimensions
• Authors of publication: Garden, Simon J.; da Cunha, Fernanda R.; Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o463 - o466
• a: 7.9749 ± 0.0002 Å
• b: 8.0952 ± 0.0003 Å
• c: 8.1395 ± 0.0003 Å
• α: 69.3082 ± 0.0018°
• β: 66.657 ± 0.002°
• γ: 67.3547 ± 0.0015°
• Cell volume: 432.59 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes