Information card for entry 2240220

Structure parameters

• Common name: ammonium phenoxyacetate
• Chemical name: Ammonium phenoxyacetate
• Formula: C8 H11 N O3
• Calculated formula: C8 H11 N O3
• SMILES: O(c1ccccc1)CC(=O)[O-].[NH4+]
• Title of publication: Two-dimensional hydrogen-bonded polymers in the crystal structures of the ammonium salts of phenoxyacetic acid, (4-fluorophenoxy)acetic acid and (4-chloro-2-methylphenoxy)acetic acid
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 528 - 532
• a: 17.824 ± 0.002 Å
• b: 7.1453 ± 0.0006 Å
• c: 6.7243 ± 0.0007 Å
• α: 90°
• β: 90.321 ± 0.009°
• γ: 90°
• Cell volume: 856.38 ± 0.15 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes