Information card for entry 2012317

Structure parameters

• Chemical name: Sodium phenoxyacetate hemihydrate
• Formula: C8 H8 Na O3.5
• Calculated formula: C8 H8 Na O3.5
• SMILES: [Na+].O(CC(=O)[O-])c1ccccc1.O
• Title of publication: Sodium phenoxyacetate hemihydrate
• Authors of publication: Evans, James M. B.; Kapitan, Anoop; Rosair, Georgina M.; Roberts, Kevin J.; White, Graeme
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1277 - 1278
• a: 34.149 ± 0.011 Å
• b: 7.654 ± 0.003 Å
• c: 6.144 ± 0.002 Å
• α: 90°
• β: 98.02 ± 0.03°
• γ: 90°
• Cell volume: 1590.2 ± 1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes