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Information card for entry 2105855
Preview
| Coordinates | 2105855.cif |
|---|---|
| Structure factors | 2105855.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N,N,N-trimethylglycine |
|---|---|
| Chemical name | 2-(trimethylamino)acetic acid |
| Formula | C5 H11 N O2 |
| Calculated formula | C5 H11 N O2 |
| SMILES | C(=O)(C[N+](C)(C)C)[O-] |
| Title of publication | Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups |
| Authors of publication | Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 517 - 532 |
| a | 14.373 ± 0.011 Å |
| b | 6.5671 ± 0.0006 Å |
| c | 5.7306 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 540.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105855.cif 2105855.hkl |
| 181877 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/58. |
2105855.cif 2105855.hkl |
| 180916 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/58. |
2105855.cif 2105855.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105855.cif 2105855.hkl |
| 115007 | 2014-06-01 | cif/ hkl/ Adding structures of 2105842, 2105843, 2105844, 2105845, 2105846, 2105847, 2105848, 2105849, 2105850, 2105851, 2105852, 2105853, 2105854, 2105855, 2105856, 2105857 via cif-deposit CGI script. |
2105855.cif 2105855.hkl |
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Users of the data should acknowledge the original authors of the
structural data.