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Information card for entry 1529240
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| Coordinates | 1529240.cif |
|---|---|
| Structure factors | 1529240.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | ammonium 1,3-diethyl-2-thiobarbiturate |
|---|---|
| Formula | C8 H15 N3 O2 S |
| Calculated formula | C8 H15 N3 O2 S |
| SMILES | S=C1N(C(=O)C=C([O-])N1CC)CC.[NH4+] |
| 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 | 8.472 ± 0.002 Å |
| b | 8.853 ± 0.004 Å |
| c | 8.964 ± 0.002 Å |
| α | 98.436 ± 0.004° |
| β | 116.059 ± 0.003° |
| γ | 109.916 ± 0.004° |
| Cell volume | 531.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
1529240.cif 1529240.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. |
1529240.cif 1529240.hkl |
| 152367 | 2015-07-21 | cif/ hkl/ Adding structures of 1529240 via cif-deposit CGI script. |
1529240.cif 1529240.hkl |
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Users of the data should acknowledge the original authors of the
structural data.