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Information card for entry 2019041
Preview
| Coordinates | 2019041.cif |
|---|---|
| Structure factors | 2019041.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[μ~2~-aqua-tetraaqua(μ~4~-2-thiobarbiturato-κ^4^<i>O</i>:<i>O</i>:<i>S</i>:<i>S</i>)(μ~2~-thiobarbiturato-κ^2^<i>O</i>:<i>S</i>)disodium(I)] |
|---|---|
| Formula | C8 H16 N4 Na2 O9 S2 |
| Calculated formula | C8 H14 N4 Na2 O9 S2 |
| SMILES | [Na+].O.O.O.[O-]C1=CC(=O)NC(=S)N1.O=C1C=C([O-])NC(=S)N1.O.O.[Na+] |
| Title of publication | Bridging behaviour of the 2-thiobarbiturate anion in its complexes with Li^I^ and Na^I^ |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 704 - 708 |
| a | 7.4043 ± 0.0011 Å |
| b | 10.6987 ± 0.0016 Å |
| c | 11.4837 ± 0.0017 Å |
| α | 101.175 ± 0.002° |
| β | 106.932 ± 0.002° |
| γ | 92.527 ± 0.002° |
| Cell volume | 848.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019041.cif 2019041.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019041.cif 2019041.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019041.cif 2019041.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019041.cif 2019041.hkl |
| 87454 | 2013-08-27 | cif/ Adding structures of 2019040, 2019041 via cif-deposit CGI script. |
2019041.cif |
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Users of the data should acknowledge the original authors of the
structural data.