Information card for entry 2018132

Structure parameters

• Chemical name: 2-amino-6-methylpyridin-1-ium 2-carboxy-3,4,5,6-tetrachlorobenzoate
• Formula: C14 H10 Cl4 N2 O4
• Calculated formula: C14 H10 Cl4 N2 O4
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)[O-])C(=O)O.c1(cccc(C)[nH+]1)N
• Title of publication: Two hydration products of 3,4,5,6-tetrachloro-<i>N</i>-(methyl-2-pyridyl)phthalmic acids
• Authors of publication: Waddell, Paul G.; Hulse, Jeremy O. S.; Cole, Jacqueline M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o255 - o258
• a: 9.441 ± 0.014 Å
• b: 12.56 ± 0.02 Å
• c: 13.69 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1623 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes