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Information card for entry 2311365
Preview
| Coordinates | 2311365.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaquabis(pyrimidin-1-ium-4,6-diolato-κ<i>O</i>^4^)manganese(II) |
|---|---|
| Formula | C8 H14 Mn N4 O8 |
| Calculated formula | C8 H14 Mn N4 O8 |
| SMILES | c1(cc([nH]cn1)=O)O[Mn]([OH2])([OH2])([OH2])([OH2])Oc1nc[nH]c(=O)c1 |
| Title of publication | Crystal structure of tetra-aqua-bis-(pyrimidin-1-ium-4,6-diolato-κ<i>O</i><sup>4</sup>)manganese(II). |
| Authors of publication | Shennara, Khaled A.; Butcher, Ray J.; Greenaway, Frederick T. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 4 |
| Pages of publication | 620 - 622 |
| a | 5.2156 ± 0.0005 Å |
| b | 14.0812 ± 0.0014 Å |
| c | 9.0595 ± 0.0009 Å |
| α | 90° |
| β | 99.366 ± 0.002° |
| γ | 90° |
| Cell volume | 656.48 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311365.cif |
| 245829 | 2019-12-25 | cif/ Adding structures of 2311365 via cif-deposit CGI script. |
2311365.cif |
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Users of the data should acknowledge the original authors of the
structural data.