Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231069
Preview
| Coordinates | 2231069.cif |
|---|---|
| Structure factors | 2231069.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Hydroxypyridinium-2-carboxylate |
|---|---|
| Formula | C6 H5 N O3 |
| Calculated formula | C6 H5 N O3 |
| SMILES | O=C([O-])c1[nH+]cccc1O |
| Title of publication | 3-Hydroxypyridinium-2-carboxylate |
| Authors of publication | Betz, Richard; Gerber, Thomas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2039 |
| a | 3.8034 ± 0.0001 Å |
| b | 6.8144 ± 0.0002 Å |
| c | 11.1807 ± 0.0004 Å |
| α | 90° |
| β | 95.102 ± 0.001° |
| γ | 90° |
| Cell volume | 288.632 ± 0.015 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231069.cif 2231069.hkl |
| 181232 | 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 2/23/10. |
2231069.cif 2231069.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. |
2231069.cif 2231069.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231069.cif 2231069.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231069.cif 2231069.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. | 2231069.cif 2231069.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231069.cif 2231069.hkl |
| 26965 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231069 via cif-deposit CGI script. |
2231069.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.