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Information card for entry 7223232
Preview
| Coordinates | 7223232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H3 Na O4 |
|---|---|
| Calculated formula | C4 H3 Na O4 |
| SMILES | C(=C\C(=O)O)/C(=O)[O-].[Na+] |
| Title of publication | Tuning of double-well potential of short strong hydrogen bond by ionic interactions in alkali metal hydrodicarboxylates |
| Authors of publication | Ananyev, Ivan V.; Bushmarinov, Ivan S.; Ushakov, Ivan E.; Aitkulova, Liliya I.; Lyssenko, Konstantin A. |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 5.3257 ± 0.0001 Å |
| b | 6.488 ± 0.0001 Å |
| c | 7.934 ± 0.0002 Å |
| α | 82.04 ± 0.001° |
| β | 87.928 ± 0.001° |
| γ | 67.23 ± 0.001° |
| Cell volume | 250.298 ± 0.009 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0341 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223232.cif |
| 170264 | 2015-11-12 | cif/ Adding structures of 7223227, 7223228, 7223229, 7223230, 7223231, 7223232, 7223233, 7223234, 7223235, 7223236 via cif-deposit CGI script. |
7223232.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.