Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529232
Preview
| Coordinates | 1529232.cif |
|---|---|
| Structure factors | 1529232.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Catena-(mu~4~-thiobarbiturato-O,O,O',S)sodium |
|---|---|
| Formula | C8 H11 N2 Na O2 S |
| Calculated formula | C8 H11 N2 Na O2 S |
| SMILES | S=C1N(CC)C(=O)C=C([O-])N1CC.[Na+] |
| Title of publication | The cis-trans isomer transformation, spectroscopic and thermal properties of Li, Na, K 1,3-diethyl-2-thiobarbiturate complexes |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Sterkhova, Irina; Atuchin, Victor |
| Journal of publication | Polyhedron |
| Year of publication | 2015 |
| Journal volume | 85 |
| Journal issue | 0 |
| Pages of publication | 493 |
| a | 10.5339 ± 0.0018 Å |
| b | 7.6036 ± 0.0013 Å |
| c | 14.186 ± 0.002 Å |
| α | 90° |
| β | 108.964 ± 0.004° |
| γ | 90° |
| Cell volume | 1074.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.114 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529232.cif 1529232.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529232.cif 1529232.hkl |
| 152359 | 2015-07-21 | cif/ hkl/ Adding structures of 1529232 via cif-deposit CGI script. |
1529232.cif 1529232.hkl |
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.