Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239323
Preview
| Coordinates | 2239323.cif |
|---|---|
| Structure factors | 2239323.hkl |
| Original IUCr paper | HTML |
| Common name | Phosphocholine |
|---|---|
| Chemical name | 2-(Trimethylazaniumyl)ethyl hydrogen phosphate monohydrate |
| Formula | C5 H16 N O5 P |
| Calculated formula | C5 H16 N O5 P |
| SMILES | P(=O)(OCC[N+](C)(C)C)(O)[O-].O |
| Title of publication | 2-(Trimethylazaniumyl)ethyl hydrogen phosphate (phosphocholine) monohydrate |
| Authors of publication | Nikawa, Yohsuke; Fujita, Kyoko; Noguchi, Keiichi; Ohno, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o549 |
| a | 10.4304 ± 0.0002 Å |
| b | 6.8873 ± 0.0001 Å |
| c | 13.4992 ± 0.0003 Å |
| α | 90° |
| β | 105.8 ± 0.001° |
| γ | 90° |
| Cell volume | 933.11 ± 0.03 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239323.cif 2239323.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239323.cif 2239323.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239323.cif 2239323.hkl |
| 109451 | 2014-04-13 | cif/ hkl/ Adding structures of 2239323 via cif-deposit CGI script. |
2239323.cif 2239323.hkl |
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.