Information card for entry 2011806

Structure parameters

• Chemical name: Sodium hydrogenbis(phenoxyacetate)
• Formula: C16 H15 Na O6
• Calculated formula: C16 H15 Na O6
• SMILES: O(c1ccccc1)CC(=O)O.O(c1ccccc1)CC(=O)[O-].[Na+]
• Title of publication: Sodium hydrogen bis(phenoxyacetate)
• Authors of publication: Evans, James; Kapitan, Anoop; Rosair, Georgina; Roberts, Kevin J; White, Graeme
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 250 - 251
• a: 21.484 ± 0.003 Å
• b: 9.4624 ± 0.0008 Å
• c: 7.3293 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1490 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes