Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529222
Preview
| Coordinates | 1529222.cif |
|---|---|
| Structure factors | 1529222.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(2-thiobarbiturato-O)-pentaaqua-calcium dihydrate |
|---|---|
| Formula | C8 H20 Ca N4 O11 S2 |
| Calculated formula | C8 H20 Ca N4 O11 S2 |
| SMILES | S=C1NC(=O)C=C([O-])N1.[Ca+2].O.O.O.O.S=C1NC(=O)C=C([O-])N1.O.O.O |
| Title of publication | Calcium and strontium thiobarbiturates with discrete and polymeric structures |
| Authors of publication | Golovnev, Nicolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor |
| Journal of publication | Journal of Coordination Chemistry |
| Year of publication | 2013 |
| Journal volume | 66 |
| Journal issue | 23 |
| Pages of publication | 4119 |
| a | 12.9805 ± 0.0016 Å |
| b | 8.4004 ± 0.001 Å |
| c | 17.069 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1861.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
1529222.cif 1529222.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. |
1529222.cif 1529222.hkl |
| 152342 | 2015-07-21 | cif/ hkl/ Adding structures of 1529222 via cif-deposit CGI script. |
1529222.cif 1529222.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.