Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2206828
Preview
| Coordinates | 2206828.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidinium tetrachlorocobaltate(II) monohydrate |
|---|---|
| Formula | C14 H20 Cl4 Co N8 O |
| Calculated formula | C14 H20 Cl4 Co N8 O |
| SMILES | [Co](Cl)(Cl)([Cl-])[Cl-].n1c[nH+]c2nc(C)cc(C)n12.n1c[nH+]c2nc(C)cc(C)n12.O |
| Title of publication | 5,7-Dimethyl-1,2,4-triazolo[1,5-a]pyrimidinium tetrachlorocobaltate(II) monohydrate |
| Authors of publication | Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.; Sánchez, M. Purificación |
| Journal of publication | Acta Crystallographica, Section E: Structure Reports Online |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 9 |
| Pages of publication | m1721 - m1723 |
| a | 7.6369 ± 0.0004 Å |
| b | 8.519 ± 0.0004 Å |
| c | 18.2777 ± 0.0009 Å |
| α | 84.952 ± 0.001° |
| β | 84.505 ± 0.001° |
| γ | 65.275 ± 0.001° |
| Cell volume | 1073.64 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2206828.cif |
| 270071 | 2021-10-23 | cif/ Updated bibliographic information in entries 1100988, 2206828. |
2206828.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2206828.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2206828.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2206828.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2206828.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2206828.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.