Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529239
Preview
| Coordinates | 1529239.cif |
|---|---|
| Structure factors | 1529239.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Catena-(mu~6~-1,3-diethyl-2-thiobarbiturato-O,O,O'O',S,S)-cesium |
|---|---|
| Formula | C8 H11 Cs N2 O2 S |
| Calculated formula | C8 H11 Cs N2 O2 S |
| Title of publication | Crystal structure, spectroscopic and thermal properties of the 1,3-diethyl-2-thiobarbiturate of Rb+, Cs+, Tl+ and NH4+ complexes |
| Authors of publication | Molokeev, Maxim; Golovnev, Nikolay; Vereshchagin, Sergey; Atuchin, Victor |
| Journal of publication | Polyhedron |
| Year of publication | 2015 |
| Journal volume | 98 |
| Journal issue | 0 |
| Pages of publication | 113 |
| a | 4.5236 ± 0.0009 Å |
| b | 14.739 ± 0.003 Å |
| c | 16.937 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1129.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections included in the refinement | 0.0453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
1529239.cif 1529239.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. |
1529239.cif 1529239.hkl |
| 152366 | 2015-07-21 | cif/ hkl/ Adding structures of 1529239 via cif-deposit CGI script. |
1529239.cif 1529239.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.