Information card for entry 2019806

Structure parameters

• Common name: caesium (2,4-dichlorophenoxy)acetate hemihydrate
• Chemical name: Poly[μ-aqua-bis[μ~3~-2-(2,4-dichlorophenoxy)acetato-κ^5^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^1'^,<i>O</i>^2^:<i>Cl</i>]-dicaesium(I)]
• Formula: C8 H6 Cl2 Cs O3.5
• Calculated formula: C8 H6 Cl2 Cs O3.5
• SMILES: [Cs+].Clc1c(OCC(=O)[O-])ccc(Cl)c1.O
• Title of publication: Low-dimensional coordination polymeric structures in alkali metal complex salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D)
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 8.9877 ± 0.0004 Å
• b: 7.3441 ± 0.0002 Å
• c: 32.825 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2166.67 ± 0.14 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes