Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7002875
Preview
| Coordinates | 7002875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H38 N24 O12 Zn2 |
|---|---|
| Calculated formula | C32 H38 N24 O12 Zn2 |
| SMILES | [Zn]1(n2nnc3N(C)C(=O)N(C(=O)c23)C)([n]2c3[n](ccc2)[Zn](n2nnc4N(C)C(=O)N(C)C(=O)c24)([n]2c3[n]1ccc2)(n1nc2C(=O)N(C(=O)N(C)c2n1)C)[OH2])(n1nc2c(n1)N(C)C(=O)N(C)C2=O)[OH2].O.O |
| Title of publication | Versatile binding behaviour of 4,6-dimethyl-1,2,3-triazolo[4,5-d]-pyrimidin-5,7-dionato in the presence of bipyrimidine. Supramolecular H-bond architectures |
| Authors of publication | Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.; Rodríguez-Diéguez, Antonio |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 46 |
| Pages of publication | 10311 - 10317 |
| a | 10.317 ± 0.0009 Å |
| b | 10.3555 ± 0.0009 Å |
| c | 11.0667 ± 0.0009 Å |
| α | 97.483 ± 0.001° |
| β | 100.866 ± 0.001° |
| γ | 112.462 ± 0.001° |
| Cell volume | 1046.06 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179732 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/28. |
7002875.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7002875.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7002875.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7002875.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.