Information card for entry 2226202

Structure parameters

• Common name: γ-picoline hydrogen 4,5-dichlorophthalate monohydrate
• Chemical name: 4-Methylpyridinium 2-carboxy-4,5-dichlorobenzoate monohydrate
• Formula: C14 H13 Cl2 N O5
• Calculated formula: C14 H13 Cl2 N O5
• SMILES: Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)O.[nH+]1ccc(cc1)C.O
• Title of publication: 4-Methylpyridinium 2-carboxy-4,5-dichlorobenzoate monohydrate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1254
• a: 3.8398 ± 0.0003 Å
• b: 29.5531 ± 0.0017 Å
• c: 12.9855 ± 0.0007 Å
• α: 90°
• β: 90.054 ± 0.006°
• γ: 90°
• Cell volume: 1473.57 ± 0.16 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes