Information card for entry 2241153

Structure parameters

• Common name: potassium (3,5-dichlorophenoxy)acetate hemihydrate
• Chemical name: Poly[μ-aqua-bis[μ~3~-2-(3,5-dichlorophenoxy)acetato]dipotassium]
• Formula: C8 H6 Cl2 K O3.5
• Calculated formula: C8 H6 Cl2 K O3.5
• SMILES: O.c1(cc(cc(c1)Cl)Cl)OCC(=O)[O-].[K+]
• Title of publication: Crystal structures of the potassium and rubidium salts of (3,5-dichlorophenoxy)acetic acid: two isotypic coordination polymers
• 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: 1177 - 1180
• a: 39.274 ± 0.002 Å
• b: 4.3327 ± 0.0003 Å
• c: 12.4234 ± 0.001 Å
• α: 90°
• β: 99.363 ± 0.006°
• γ: 90°
• Cell volume: 2085.8 ± 0.2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes