Information card for entry 2016446

Structure parameters

• Chemical name: 3-carboxyanilinium iodide
• Formula: C7 H8 I N O2
• Calculated formula: C7 H8 I N O2
• SMILES: [I-].OC(=O)c1cc([NH3+])ccc1
• Title of publication: Hydrogen-bonding motifs in 3-carboxyanilinium bromide and iodide
• Authors of publication: Dominik Cinčić; Branko Kaitner
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o101 - o104
• a: 11.1815 ± 0.0006 Å
• b: 23.1582 ± 0.0008 Å
• c: 6.9066 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1788.42 ± 0.15 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes