Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239544
Preview
| Coordinates | 2239544.cif |
|---|---|
| Structure factors | 2239544.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Azaniumyl-2,2,6,6-tetramethylpiperidin-1-ium dinitrate |
|---|---|
| Formula | C9 H22 N4 O6 |
| Calculated formula | C9 H22 N4 O6 |
| SMILES | [NH2+]1C(CC([NH3+])CC1(C)C)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | 4-Azaniumyl-2,2,6,6-tetramethylpiperidin-1-ium dinitrate |
| Authors of publication | Chebbi, Hammouda; Ben Smail, Ridha; Zid, Mohamed Faouzi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o642 |
| a | 10.367 ± 0.002 Å |
| b | 11.054 ± 0.001 Å |
| c | 13.167 ± 0.002 Å |
| α | 90° |
| β | 112.45 ± 0.02° |
| γ | 90° |
| Cell volume | 1394.5 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239544.cif 2239544.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239544.cif 2239544.hkl |
| 181314 | 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 2/23/95. |
2239544.cif 2239544.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. |
2239544.cif 2239544.hkl |
| 113312 | 2014-05-10 | cif/ hkl/ Adding structures of 2239544 via cif-deposit CGI script. |
2239544.cif 2239544.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.