Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7232406
Preview
| Coordinates | 7232406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,4,6-tricyano-1,3,5-triazine |
|---|---|
| Chemical name | 1,3,5-triazine-2,4,6-tricarbonitrile |
| Formula | C6 N6 |
| Calculated formula | C6 N6 |
| Title of publication | Structure and reactivity of 2,4,6-tricyano-1,3,5-triazine under high-pressure conditions |
| Authors of publication | Fanetti, Samuele; Nobrega, Marcelo M.; Dziubek, Kamil; Citroni, Margherita; Sella, Andrea; McMillan, Paul F.; Hanfland, Michael; Bini, Roberto |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 30 |
| Pages of publication | 4493 |
| a | 7.8138 ± 0.0002 Å |
| b | 8.5286 ± 0.0002 Å |
| c | 9.499 ± 0.004 Å |
| α | 90° |
| β | 89.91 ± 0.008° |
| γ | 90° |
| Cell volume | 633 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Ambient diffracton pressure | 1700000 kPa |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.41112 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232406.cif |
| 223670 | 2019-11-07 | cif/ Updating files of 7232397, 7232398, 7232399, 7232400, 7232401, 7232402, 7232403, 7232404, 7232405, 7232406, 7232407 Original log message: Adding full bibliography for 7232397--7232407.cif. |
7232406.cif |
| 213732 | 2019-02-21 | cif/ Adding structures of 7232397, 7232398, 7232399, 7232400, 7232401, 7232402, 7232403, 7232404, 7232405, 7232406, 7232407 via cif-deposit CGI script. |
7232406.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.