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Information card for entry 1518933
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1518933.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H7 Na O4 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1518933.html
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Users of the data should acknowledge the original authors of the
structural data.