Information card for entry 2019500

Structure parameters

• Common name: ammonium 2,4-dichlorobenzoate hemihydrate
• Chemical name: Ammonium 2,4-dichlorobenzoate hemihydrate
• Formula: C7 H8 Cl2 N O2.5
• Calculated formula: C7 H8 Cl2 N O2.5
• SMILES: c1(c(cc(cc1)Cl)Cl)C(=O)[O-].[NH4+].O
• Title of publication: Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-dinitrobenzoic acid, 4-nitrobenzoic acid and 2,4-dichlorobenzoic acid
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 315 - 319
• a: 31.968 ± 0.004 Å
• b: 4.3558 ± 0.0007 Å
• c: 13.0458 ± 0.0014 Å
• α: 90°
• β: 92.763 ± 0.012°
• γ: 90°
• Cell volume: 1814.5 ± 0.4 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes