Information card for entry 1518933

Structure parameters

• Formula: C8 H7 Na O4
• Calculated formula: C8 H7 Na O4
• SMILES: [Na+].O1C(=CC([O-])=C(C(=O)C)C1=O)C
• Title of publication: Phase Transformation between Anhydrate and Monohydrate of Sodium Dehydroacetate
• Authors of publication: Zhang, Xia; Yin, Qiuxiang; Du, Wei; Gong, Junbo; Bao, Ying; Zhang, Meijing; Hou, Baohong; Hao, Hongxun
• Journal of publication: Industrial & Engineering Chemistry Research
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 3438
• a: 14.344 ± 0.003 Å
• b: 10.452 ± 0.002 Å
• c: 12.188 ± 0.002 Å
• α: 90°
• β: 114.49 ± 0.03°
• γ: 90°
• Cell volume: 1662.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1854
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.274
• Weighted residual factors for all reflections included in the refinement: 0.3301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No