Information card for entry 2013514

Structure parameters

• Chemical name: 4-Iodoanilinium 3-nitrophthalate(1-)
• Formula: C14 H11 I N2 O6
• Calculated formula: C14 H11 I N2 O6
• SMILES: c1(c(c(ccc1)N(=O)=O)C(=O)[O-])C(=O)O.c1([NH3+])ccc(I)cc1
• Title of publication: 4-Iodoanilinium 3-nitrophthalate(1‒): tripartite sheets built from O—H···O and N—H···O hydrogen bonds
• 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: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o509 - o511
• a: 14.7434 ± 0.0005 Å
• b: 8.1274 ± 0.0002 Å
• c: 13.2487 ± 0.0004 Å
• α: 90°
• β: 106.712 ± 0.0012°
• γ: 90°
• Cell volume: 1520.48 ± 0.08 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: 0.0405
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes