Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7219112
Preview
| Coordinates | 7219112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 | Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures. |
| Authors of publication | Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 3534 - 3543 |
| a | 14.534 ± 0.0013 Å |
| b | 6.777 ± 0.0004 Å |
| c | 6.0668 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 597.56 ± 0.08 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180522 (current) | 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 7/21/91. |
7219112.cif |
| 131138 | 2015-02-04 | cif/ Updating files of 7219096, 7219097, 7219098, 7219099, 7219100, 7219101, 7219102, 7219103, 7219104, 7219105, 7219106, 7219107, 7219108, 7219109, 7219110, 7219111, 7219112, 7219113 Original log message: Adding full bibliography for 7219096--7219113.cif. |
7219112.cif |
| 128804 | 2014-12-17 | cif/ Adding structures of 7219096, 7219097, 7219098, 7219099, 7219100, 7219101, 7219102, 7219103, 7219104, 7219105, 7219106, 7219107, 7219108, 7219109, 7219110, 7219111, 7219112, 7219113 via cif-deposit CGI script. |
7219112.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.