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Information card for entry 4031303
Preview
| Coordinates | 4031303.cif |
|---|---|
| Structure factors | 4031303.hkl |
| Original paper (by DOI) | HTML |
| Formula | C8 H14 Mg N4 O8 S2 |
|---|---|
| Calculated formula | C8 H14 Mg N4 O8 S2 |
| SMILES | S=C1NC(O[Mg](OC2NC(=S)NC(=O)C=2)([OH2])[OH2])=CC(=O)N1.O.O |
| Title of publication | Structures of bis(2-thiobarbiturato-O)tetraaquamagnesium and catena-[(mu2-2-thiobarbiturato-O,O)(2-thiobarbiturato-O) bis(mu2-aqua)diaquastrontium] monohydrate |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim |
| Journal of publication | Russian Journal of Inorganic Chemistry |
| Year of publication | 2014 |
| Journal volume | 59 |
| Journal issue | 2 |
| Pages of publication | 72 |
| a | 6.75979 ± 0.00017 Å |
| b | 7.60604 ± 0.00017 Å |
| c | 8.57969 ± 0.00019 Å |
| α | 79.8216 ± 0.0015° |
| β | 76.622 ± 0.0013° |
| γ | 69.1242 ± 0.0013° |
| Cell volume | 398.823 ± 0.017 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 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 R(I) for significantly intense reflections | 1.989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 5.123 |
| 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 |
|---|---|---|---|
| 189197 (current) | 2016-12-18 | cif/4 (antanas@kurmis) Marking attached hydrogens atoms. |
4031303.cif 4031303.hkl |
| 181927 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/03. |
4031303.cif 4031303.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. |
4031303.cif 4031303.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. |
4031303.cif 4031303.hkl |
| 152347 | 2015-07-21 | cif/ hkl/ Adding structures of 4031303 via cif-deposit CGI script. |
4031303.cif 4031303.hkl |
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Users of the data should acknowledge the original authors of the
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