Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504633
Preview
| Coordinates | 4504633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-dimethylammonium,8-dimethylaminonaphthalene cyanurate cyanuric acid dihydrate |
|---|---|
| Formula | C20 H28 N8 O8 |
| Calculated formula | C20 H28 N8 O8 |
| SMILES | N(c1cccc2c1c([NH+](C)C)ccc2)(C)C.O=C1NC(=O)NC([O-])=N1.O=C1NC(=O)NC(=O)N1.O.O |
| Title of publication | The Importance of Weak C−H···O Bonds and π···π Stacking Interactions in the Formation of Organic 1,8-Bis(dimethylamino)naphthalene Complexes withZ‘ > 1 |
| Authors of publication | Nichol, Gary S.; Clegg, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 451 |
| a | 11.793 ± 0.002 Å |
| b | 14.279 ± 0.002 Å |
| c | 15.905 ± 0.004 Å |
| α | 105.711 ± 0.004° |
| β | 105.035 ± 0.004° |
| γ | 104.019 ± 0.003° |
| Cell volume | 2345.1 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1381 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.6751 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504633.cif |
| 179581 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/46. |
4504633.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504633.cif |
| 47448 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504632, 4504633, 4504634, 4504635 via cif-deposit CGI script. |
4504633.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.