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Information card for entry 2020489
Preview
| Coordinates | 2020489.cif |
|---|---|
| Structure factors | 2020489.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Aminopyridinium hexaaquaaluminium(III) bis(sulfate) tetrahydrate |
|---|---|
| Formula | C5 H27 Al N2 O18 S2 |
| Calculated formula | C5 H27 Al N2 O18 S2 |
| SMILES | c1([nH+]cccc1)N.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium |
| Authors of publication | Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 432 - 441 |
| a | 6.667 ± 0.003 Å |
| b | 12.16 ± 0.004 Å |
| c | 12.911 ± 0.004 Å |
| α | 72.3 ± 0.03° |
| β | 81.03 ± 0.03° |
| γ | 85.57 ± 0.03° |
| Cell volume | 984.5 ± 0.7 Å3 |
| Cell temperature | 99.98 ± 0.13 K |
| Ambient diffraction temperature | 99.98 ± 0.13 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 for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020489.cif 2020489.hkl |
| 183642 | 2016-06-17 | cif/ Updating files of 2020489, 2020490, 2020491, 2020492, 2020493 Original log message: Adding full bibliography for 2020489--2020493.cif. |
2020489.cif 2020489.hkl |
| 182247 | 2016-04-22 | cif/ hkl/ Adding structures of 2020489, 2020490, 2020491, 2020492, 2020493 via cif-deposit CGI script. |
2020489.cif 2020489.hkl |
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Users of the data should acknowledge the original authors of the
structural data.