Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2100622
Preview
| Coordinates | 2100622.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C6 H31 N5 O15 P2 |
|---|---|
| Calculated formula | C6 H31 N5 O15 P2 |
| SMILES | P(=O)(O)(OC[C@H]([NH3+])C(=O)[O-])[O-].P(=O)(OC[C@H]([NH3+])C(=O)[O-])([O-])[O-].[NH4+].[NH4+].[NH4+].O.O.O |
| Title of publication | Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate |
| Authors of publication | Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 2 |
| Pages of publication | 919 - 925 |
| a | 7.851 ± 0.002 Å |
| b | 22.048 ± 0.004 Å |
| c | 11.325 ± 0.003 Å |
| α | 90° |
| β | 90.04 ± 0.02° |
| γ | 90° |
| Cell volume | 1960.3 ± 0.8 Å3 |
| Cell temperature | 50 ± 2 K |
| Ambient diffraction temperature | 50 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0867 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 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. |
2100622.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2100622.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100622.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2100622.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2100622.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2100622.cif |
| 156 | 2008-02-24 | Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6. |
2100622.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.