Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018909
Preview
| Coordinates | 2018909.cif |
|---|---|
| Structure factors | 2018909.hkl |
| Original IUCr paper | HTML |
| Common name | Betaine 0.77-perhydrate 0.23-hydrate |
|---|---|
| Chemical name | 2-(Trimethylazaniumyl)acetate 0.77-perhydrate 0.23-hydrate |
| Formula | C5 H13 N O3.77 |
| Calculated formula | C5 H13 N O3.767 |
| Title of publication | Betaine 0.77-perhydrate 0.23-hydrate and common structural motifs in crystals of amino acid perhydrates |
| Authors of publication | Minkov, Vasily S.; Kapustin, Evgeny A.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 416 - 420 |
| a | 9.5819 ± 0.0002 Å |
| b | 6.78424 ± 0.00014 Å |
| c | 11.7152 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 761.56 ± 0.03 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018909.cif 2018909.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018909.cif 2018909.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018909.cif 2018909.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018909.cif 2018909.hkl |
| 85397 | 2013-05-07 | cif/ Adding structures of 2018909, 2018910 via cif-deposit CGI script. |
2018909.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.