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Information card for entry 4031302
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| Coordinates | 4031302.cif |
|---|---|
| Structure factors | 4031302.hkl |
| Original paper (by DOI) | HTML |
| Mineral name | Rubidium 2-Thiobarbiturate |
|---|---|
| Formula | C4 H3 N2 O2 Rb S |
| Calculated formula | C4 H3 N2 O2 Rb S |
| SMILES | S=C1NC(=O)C=C([O-])N1.[Rb+] |
| Title of publication | Crystal structures of cesium and rubidium 2-thiobarbiturates |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim |
| Journal of publication | Russian Journal of Inorganic Chemistry |
| Year of publication | 2014 |
| Journal volume | 59 |
| Journal issue | 9 |
| Pages of publication | 943 |
| a | 7.63691 ± 0.00019 Å |
| b | 11.76903 ± 0.00033 Å |
| c | 7.55678 ± 0.00018 Å |
| α | 90° |
| β | 100.212 ± 0.0012° |
| γ | 90° |
| Cell volume | 668.44 ± 0.03 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 6 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor R(I) for significantly intense reflections | 1.775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.697 |
| 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 |
|---|---|---|---|
| 181927 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/03. |
4031302.cif 4031302.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. |
4031302.cif 4031302.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. |
4031302.cif 4031302.hkl |
| 152345 | 2015-07-21 | cif/ hkl/ Adding structures of 4031302 via cif-deposit CGI script. |
4031302.cif 4031302.hkl |
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Users of the data should acknowledge the original authors of the
structural data.