Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500016
Preview
| Coordinates | 4500016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C8 H8 N6 |
|---|---|
| Calculated formula | C8 H8 N6 |
| SMILES | c1ccc(cn1)c1nc(nc(n1)N)N |
| Title of publication | Structural Similarity of Hydrogen-Bonded Networks in Crystals of Isomeric Pyridyl-Substituted Diaminotriazines |
| Authors of publication | Duong, Adam; Maris, Thierry; Wuest,James D |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Pages of publication | 287 - 294 |
| a | 6.8585 ± 0.0002 Å |
| b | 13.2958 ± 0.0004 Å |
| c | 18.505 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1687.46 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4500016.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500016.cif |
| 179531 | 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 4/50/00. |
4500016.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500016.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500016.cif |
| 26741 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500013, 4500014, 4500015, 4500016, 4500017, 4500018, 4500019, 4500020, 4500021, 4500022, 4500023 via cif-deposit CGI script. |
4500016.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.