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Information card for entry 7218133
Preview
| Coordinates | 7218133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N,N,N-hydroxydimethylglycine |
|---|---|
| Chemical name | 2-(hydroxydimethylammonio)acetate |
| Formula | C4 H9 N O3 |
| Calculated formula | C4 H9 N O3 |
| SMILES | O[N+](CC(=O)[O-])(C)C |
| Title of publication | Oxidative stress of H2O2on N,N-dimethylglycine: formation of perhydrate crystals and more |
| Authors of publication | Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 44 |
| Pages of publication | 10165 |
| a | 5.5044 ± 0.0007 Å |
| b | 10.0817 ± 0.0008 Å |
| c | 10.2203 ± 0.0013 Å |
| α | 90° |
| β | 93.142 ± 0.01° |
| γ | 90° |
| Cell volume | 566.31 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218133.cif |
| 180512 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81. |
7218133.cif |
| 126355 | 2014-11-06 | cif/ Updating files of 7218133, 7218134, 7218135 Original log message: Adding full bibliography for 7218133--7218135.cif. |
7218133.cif |
| 123906 | 2014-09-17 | cif/ Adding structures of 7218133, 7218134, 7218135 via cif-deposit CGI script. |
7218133.cif |
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