Information card for entry 1518934

Structure parameters

• Formula: C8 H9 Na O5
• Calculated formula: C8 H9 Na O5
• SMILES: [Na+].O1C(=CC([O-])=C(C1=O)C(=O)C)C.O
• 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: 8.7495 ± 0.0017 Å
• b: 9.901 ± 0.002 Å
• c: 11.93 ± 0.002 Å
• α: 78.31 ± 0.03°
• β: 73.72 ± 0.03°
• γ: 77.59 ± 0.03°
• Cell volume: 957.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No