Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229753
Preview
| Coordinates | 2229753.cif |
|---|---|
| Structure factors | 2229753.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2-amino-3-carboxypyridinium) sulfate trihydrate |
|---|---|
| Formula | C12 H20 N4 O11 S |
| Calculated formula | C12 H20 N4 O11 S |
| SMILES | C(=O)(c1c(N)[nH+]ccc1)O.C(=O)(c1c(N)[nH+]ccc1)O.[O-]S(=O)(=O)[O-].O.O.O |
| Title of publication | Bis(2-amino-3-carboxypyridinium) sulfate trihydrate |
| Authors of publication | Berrah, Fadila; Ouakkaf, Amira; Bouacida, Sofiane; Roisnel, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o953 - o954 |
| a | 6.5372 ± 0.0005 Å |
| b | 12.3141 ± 0.001 Å |
| c | 23.0274 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1853.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229753.cif 2229753.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229753.cif 2229753.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229753.cif 2229753.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229753.cif 2229753.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229753.cif 2229753.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229753.cif 2229753.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229753.cif 2229753.hkl |
| 19224 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229753 via cif-deposit CGI script. |
2229753.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.