Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123579
Preview
| Coordinates | 4123579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TACN |
|---|---|
| Chemical name | 1,4,7-triazacyclononane |
| Formula | C6 H15 N3 |
| Calculated formula | C6 H15 N3 |
| SMILES | C1CNCCNCCN1 |
| Title of publication | Water-Soluble Phosphine Capable of Dissolving Elemental Gold: The Missing Link between 1,3,5-Triaza-7-phosphaadamantane (PTA) and Verkade's Ephemeral Ligand. |
| Authors of publication | Britvin, Sergey N.; Lotnyk, Andriy |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 16 |
| Pages of publication | 5526 - 5535 |
| a | 14.7746 ± 0.0008 Å |
| b | 11.4265 ± 0.0006 Å |
| c | 8.8009 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1485.79 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123579.cif |
| 138212 | 2015-06-05 | cif/ Updating files of 4123579, 4123580, 4123581, 4123582, 4123583, 4123584, 4123585, 4123586 Original log message: Adding full bibliography for 4123579--4123586.cif. |
4123579.cif |
| 136279 | 2015-05-13 | cif/ Adding structures of 4123579 via cif-deposit CGI script. |
4123579.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.