Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529238
Preview
| Coordinates | 1529238.cif |
|---|---|
| Structure factors | 1529238.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-(isopropylidene)-2-thiobarbituric acid |
|---|---|
| Formula | C7 H8 N2 O2 S |
| Calculated formula | C7 H8 N2 O2 S |
| SMILES | S=C1NC(=O)C(=C(C)C)C(=O)N1 |
| Title of publication | The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim; Tarasova, Ludmila; Atuchin, Victor; Vladimirova, Natalya |
| Journal of publication | Journal of Molecular Structure |
| Year of publication | 2014 |
| Journal volume | 1068 |
| Journal issue | 0 |
| Pages of publication | 216 |
| a | 8.8268 ± 0.0019 Å |
| b | 12.044 ± 0.003 Å |
| c | 8.0998 ± 0.0019 Å |
| α | 90° |
| β | 105.388 ± 0.006° |
| γ | 90° |
| Cell volume | 830.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1611 |
| Residual factor for significantly intense reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.1821 |
| Weighted residual factors for all reflections included in the refinement | 0.2237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
1529238.cif 1529238.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. |
1529238.cif 1529238.hkl |
| 152365 | 2015-07-21 | cif/ hkl/ Adding structures of 1529238 via cif-deposit CGI script. |
1529238.cif 1529238.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.