Information card for entry 2241137

Structure parameters

• Common name: ammonium (3,5-dichlorophenoxy)acetate hemihydrate
• Chemical name: Ammonium (3,5-dichlorophenoxy)acetate hemihydrate
• Formula: C8 H10 Cl2 N O3.5
• Calculated formula: C8 H10 Cl2 N O3.5
• SMILES: [NH4+].Clc1cc(cc(c1)Cl)OCC(=O)[O-].O
• Title of publication: Crystal structure of ammonium (3,5-dichlorophenoxy)acetate hemihydrate
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o717 - o718
• a: 39.818 ± 0.003 Å
• b: 4.344 ± 0.0004 Å
• c: 12.7211 ± 0.0008 Å
• α: 90°
• β: 98.098 ± 0.005°
• γ: 90°
• Cell volume: 2178.4 ± 0.3 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: 0.0418
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes