Information card for entry 2014891

Structure parameters

• Chemical name: 3-Iodoanilinium 2-carboxy-6-nitrobenzoate
• Formula: C14 H11 I N2 O6
• Calculated formula: C14 H11 I N2 O6
• SMILES: O=C(O)c1c(c(N(=O)=O)ccc1)C(=O)[O-].Ic1cc([NH3+])ccc1
• Title of publication: 3-Iodoanilinium 2-carboxy-6-nitrobenzoate: a three-dimensional framework built from O—H···O and N—H···O hydrogen bonds and a two-centre iodo‒nitro interaction
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o246 - o248
• a: 16.0068 ± 0.001 Å
• b: 7.8616 ± 0.0005 Å
• c: 13.5718 ± 0.0009 Å
• α: 90°
• β: 113.377 ± 0.001°
• γ: 90°
• Cell volume: 1567.67 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0779
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes