Information card for entry 2203666

Structure parameters

• Chemical name: 3-carboxylphenoxyacetic acid monohydrate
• Formula: C9 H10 O6
• Calculated formula: C9 H10 O6
• SMILES: OC(=O)COc1cccc(c1)C(=O)O.O
• Title of publication: 3-Carboxyphenoxyacetic acid monohydrate
• Authors of publication: Chang-Sheng Gu; Ji-Wei Liu; Li-Hua Huo; Hui Zhao; Jing-Gui Zhao; Shan Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o760 - o761
• a: 8.728 ± 0.002 Å
• b: 4.847 ± 0.001 Å
• c: 21.935 ± 0.004 Å
• α: 90°
• β: 97.22 ± 0.03°
• γ: 90°
• Cell volume: 920.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes