Information card for entry 2018133

Structure parameters

• Chemical name: bis(2-amino-3-methylpyridin-1-ium) 3,4,5,6-tetrachlorophthalate– 3,4,5,6-tetrachlorophthalic acid (1/1)
• Formula: C28 H20 Cl8 N4 O8
• Calculated formula: C28 H20 Cl8 N4 O8
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)[O-])C(=O)[O-].c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O.c1(c(ccc[nH+]1)C)N.c1(c(ccc[nH+]1)C)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: 8.6972 ± 0.0017 Å
• b: 13.762 ± 0.003 Å
• c: 15.381 ± 0.003 Å
• α: 69.388 ± 0.009°
• β: 75.342 ± 0.01°
• γ: 72.618 ± 0.001°
• Cell volume: 1621.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes