Information card for entry 2017709

Structure parameters

• Common name: triethylaminium hydrogen 4,5-dichlorophthalate
• Chemical name: triethylaminium 2-carboxy-4,5-dichlorobenzoate
• Formula: C14 H19 Cl2 N O4
• Calculated formula: C14 H19 Cl2 N O4
• SMILES: [NH+](CC)(CC)CC.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-]
• Title of publication: Low-dimensional hydrogen-bonded structures in the 1:1 and 1:2 proton-transfer compounds of 4,5-dichlorophthalic acid with the aliphatic Lewis bases triethylamine, diethylamine, <i>n</i>-butylamine and piperidine
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o374 - o380
• a: 7.3206 ± 0.0007 Å
• b: 11.2201 ± 0.0007 Å
• c: 19.4813 ± 0.0012 Å
• α: 90°
• β: 98.576 ± 0.007°
• γ: 90°
• Cell volume: 1582.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes