Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236410
Preview
| Coordinates | 2236410.cif |
|---|---|
| Structure factors | 2236410.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-(6-Aminopyridinium-3-yl)benzoate monohydrate |
|---|---|
| Formula | C12 H12 N2 O3 |
| Calculated formula | C12 H12 N2 O3 |
| SMILES | C(=O)(c1cc(ccc1)c1c[nH+]c(cc1)N)[O-].O |
| Title of publication | 3-(6-Aminopyridinium-3-yl)benzoate monohydrate |
| Authors of publication | Yuan, Zong-Yong; Zhao, Jun; Peng, Zhao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3119 |
| a | 7.1956 ± 0.0018 Å |
| b | 13.091 ± 0.009 Å |
| c | 11.987 ± 0.01 Å |
| α | 90° |
| β | 101.44 ± 0.03° |
| γ | 90° |
| Cell volume | 1106.7 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1211 |
| Residual factor for significantly intense reflections | 0.0838 |
| Weighted residual factors for significantly intense reflections | 0.1907 |
| Weighted residual factors for all reflections included in the refinement | 0.2147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
2236410.cif 2236410.hkl |
| 181286 | 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 2/23/64. |
2236410.cif 2236410.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. |
2236410.cif 2236410.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236410.cif 2236410.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. | 2236410.cif 2236410.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236410.cif 2236410.hkl |
| 69980 | 2012-12-21 | cif/ Adding structures of 2236410 via cif-deposit CGI script. |
2236410.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.