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Information card for entry 1529218
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| Coordinates | 1529218.cif |
|---|---|
| Structure factors | 1529218.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | catena-bis(2-thiobarbiturato)-diaqua-barium |
|---|---|
| Formula | C8 H6 Ba N4 O6 S2 |
| Calculated formula | C8 H10 Ba N4 O6 S2 |
| SMILES | S=C1NC(=O)C=C([O-])N1.[Ba+2].O.[O-]C1=CC(=O)NC(=S)N1.O |
| Title of publication | Crystal structures of two barium 2-thiobarbiturate complexes |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim |
| Journal of publication | Journal of Structural Chemistry |
| Year of publication | 2014 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 871 |
| a | 6.87295 ± 0.00014 Å |
| b | 16.66399 ± 0.00021 Å |
| c | 11.85043 ± 0.00017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1357.24 ± 0.04 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor R(I) for significantly intense reflections | 3.096 |
| Goodness-of-fit parameter for all reflections | 3.881 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~~2~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294957 (current) | 2024-10-01 | Replaced the '_chemical_name_mineral' data item with the '_chemical_name_systematic' data item in entries 1529218, 4031304, 4031306. |
1529218.cif 1529218.hkl |
| 189186 | 2016-12-18 | cif/1 (antanas@echidna.ibt.lt) Marking attached hydrogen atoms. |
1529218.cif 1529218.hkl |
| 181862 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529218.cif 1529218.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1529218.cif 1529218.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. |
1529218.cif 1529218.hkl |
| 152337 | 2015-07-21 | cif/ hkl/ Adding structures of 1529218 via cif-deposit CGI script. |
1529218.cif 1529218.hkl |
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Users of the data should acknowledge the original authors of the
structural data.