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Information card for entry 1529223
Preview
| Coordinates | 1529223.cif |
|---|---|
| Structure factors | 1529223.hkl |
| Original paper (by DOI) | HTML |
| Common name | Potassium 2-thiobarbiturate |
|---|---|
| Formula | C4 H3 K N2 O2 S |
| Calculated formula | C4 H3 K N2 O2 S |
| Title of publication | Crystal structure of potassium 2-thiobarbiturate |
| Authors of publication | N.N. Golovnev; M.S. Molokeev; M.Yu. Belash |
| Journal of publication | Journal of Structural Chemistry |
| Year of publication | 2013 |
| Journal volume | 54 |
| Journal issue | 3 |
| Pages of publication | 566 |
| a | 11.2317 ± 0.0017 Å |
| b | 3.8687 ± 0.0006 Å |
| c | 14.557 ± 0.002 Å |
| α | 90° |
| β | 97.448 ± 0.004° |
| γ | 90° |
| Cell volume | 627.2 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
1529223.cif 1529223.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. |
1529223.cif 1529223.hkl |
| 152346 | 2015-07-21 | cif/ hkl/ Adding structures of 1529223 via cif-deposit CGI script. |
1529223.cif 1529223.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.