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Information card for entry 2003560
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| Coordinates | 2003560.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Sodium o-chloro-trans-cinnamate dihydrate |
|---|---|
| Formula | C9 H10 Cl Na O4 |
| Calculated formula | C9 H10 Cl Na O4 |
| SMILES | [Na+].Clc1c(/C=C/C(=O)[O-])cccc1.O.O |
| Title of publication | Sodium 3-(2-Chlorophenyl)propenoate Dihydrate and Tetraaquamagnesium Bis[3-(2-hydroxyphenyl)propenoate] |
| Authors of publication | Kariuki, B. M.; Valim, J. B.; Jones, W.; King, J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 6 |
| Pages of publication | 1051 - 1053 |
| a | 14.506 ± 0.004 Å |
| b | 3.7329 ± 0.001 Å |
| c | 19.245 ± 0.003 Å |
| α | 90° |
| β | 91.45 ± 0.02° |
| γ | 90° |
| Cell volume | 1041.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections | 0.1037 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Goodness-of-fit parameter for all reflections | 1.067 |
| Goodness-of-fit parameter for significantly intense reflections | 1.156 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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