Information card for entry 2013800

Structure parameters

• Chemical name: 2-Hydroxy-3-iodo-5-nitrobenzaldehyde
• Formula: C7 H4 I N O4
• Calculated formula: C7 H4 I N O4
• SMILES: c1(N(=O)=O)cc(c(c(I)c1)O)C=O
• Title of publication: Three-dimensional aggregation in 2-hydroxy-3-iodo-5-nitrobenzaldehyde involving C—H···O, iodo‒nitro and aromatic π‒π stacking interactions, and isolated dimers in disordered 2,4-diiodo-6-nitroanisole
• Authors of publication: Garden, Simon J.; Cunha, Fernando R. da; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o12 - o14
• a: 8.2556 ± 0.0003 Å
• b: 15.3414 ± 0.0008 Å
• c: 7.2521 ± 0.0004 Å
• α: 90°
• β: 115.496 ± 0.003°
• γ: 90°
• Cell volume: 829.05 ± 0.07 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: 0.05
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes