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Information card for entry 1544281
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| Coordinates | 1544281.cif |
|---|---|
| Structure factors | 1544281.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | catena-(mu~4~-2-Thiobarbiturato-O,O',S,S)- (mu~2~-2-Thiobarbiturato-S,S)-tris(mu~2~-aqua)-di-sodium |
|---|---|
| Formula | C4 H6 N2 Na O3.5 S |
| Calculated formula | C4 H6 N2 Na O3.5 S |
| SMILES | S=C1NC(=CC(=O)N1)[O-].[Na+].O.O |
| Title of publication | Hydrated pseudo-polymorphs [Na2(H2O)x](2-thiobarbiturate)2 (x = 3, 4, 5): crystal structure, spectroscopic and thermal properties |
| Authors of publication | N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; V.V. Atuchin; M.Y. Sidorenko |
| Journal of publication | Journal of Coordination Chemistry |
| Year of publication | 2016 |
| Journal volume | 69 |
| Journal issue | 21 |
| Pages of publication | 3219 - 3230 |
| a | 10.4177 ± 0.001 Å |
| b | 10.9492 ± 0.0008 Å |
| c | 13.6822 ± 0.0011 Å |
| α | 90° |
| β | 110.206 ± 0.002° |
| γ | 90° |
| Cell volume | 1464.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282761 (current) | 2023-04-20 | cif/1 Fixing some Z values and formulae |
1544281.cif 1544281.hkl |
| 187290 | 2016-10-12 | cif/ hkl/ Adding structures of 1544281 via cif-deposit CGI script. |
1544281.cif 1544281.hkl |
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Users of the data should acknowledge the original authors of the
structural data.