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Information card for entry 1557266
Preview
| Coordinates | 1557266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Hexaaquacalcium Diliturate Dihydrate |
|---|---|
| Formula | C8 H20 Ca N6 O18 |
| Calculated formula | C8 Ca N6 O18 |
| SMILES | C1(=O)NC(=O)C(=C([O-])N1)N(=O)=O.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.C1(=O)NC(=O)C(=C([O-])N1)N(=O)=O |
| Title of publication | Crystal Structures of Hexaaquamagnesium Diliturate Dihydrate, Mg(H2O)6(2+)(C4H2N3O5-)2.2H2O and the Isomorphous Calcium Salt |
| Authors of publication | Simonsen, Ole |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1997 |
| Journal volume | 51 |
| Pages of publication | 861 - 864 |
| a | 12.349 ± 0.001 Å |
| b | 12.167 ± 0.001 Å |
| c | 6.818 ± 0.001 Å |
| α | 90° |
| β | 97.08 ± 0.01° |
| γ | 90° |
| Cell volume | 1016.6 ± 0.19 Å3 |
| Ambient diffraction temperature | 293 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 significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247949 (current) | 2020-02-07 | cif/ Adding structures of 1557266 via cif-deposit CGI script. |
1557266.cif |
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