Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4001500
Preview
| Coordinates | 4001500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ammonium tricyanomelaminate |
|---|---|
| Chemical name | Diammonium hydrogen tricyanomelaminate |
| Formula | C6 H9 N11 |
| Calculated formula | C6 H9 N11 |
| SMILES | N1C([N-]C([N-]C1=NC#N)=NC#N)=NC#N.[NH4+].[NH4+] |
| Title of publication | From Triazines to Heptazines: Novel Nonmetal Tricyanomelaminates as Precursors for Graphitic Carbon Nitride Materials |
| Authors of publication | Lotsch, Bettina V.; Schnick, Wolfgang |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1891 |
| a | 10.608 ± 0.002 Å |
| b | 11.462 ± 0.002 Å |
| c | 9.1332 ± 0.0018 Å |
| α | 90° |
| β | 112.36 ± 0.03° |
| γ | 90° |
| Cell volume | 1027 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001500.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. |
4001500.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001500.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001500.cif |
| 47578 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001500, 4001501, 4001502 via cif-deposit CGI script. |
4001500.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.