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Information card for entry 2020646
Preview
| Coordinates | 2020646.cif |
|---|---|
| Structure factors | 2020646.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-amino-3-methylpyridinium) sulfate monohydrate |
|---|---|
| Formula | C12 H20 N4 O5 S |
| Calculated formula | C12 H20 N4 O5 S |
| SMILES | S(=O)(=O)([O-])[O-].[nH+]1cccc(c1N)C.O.[nH+]1c(N)c(C)ccc1 |
| Title of publication | Synthesis and characterization of four organic‒inorganic salts: sulfates of 2-aminopyridinium derivatives |
| 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 | 11 |
| Pages of publication | 882 - 889 |
| a | 10.909 ± 0.004 Å |
| b | 10.7 ± 0.004 Å |
| c | 14.267 ± 0.004 Å |
| α | 90° |
| β | 110.34 ± 0.03° |
| γ | 90° |
| Cell volume | 1561.5 ± 1 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188951 (current) | 2016-12-06 | cif/ Updating files of 2020643, 2020644, 2020645, 2020646 Original log message: Adding full bibliography for 2020643--2020646.cif. |
2020646.cif 2020646.hkl |
| 187529 | 2016-10-25 | cif/ hkl/ Adding structures of 2020643, 2020644, 2020645, 2020646 via cif-deposit CGI script. |
2020646.cif 2020646.hkl |
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Users of the data should acknowledge the original authors of the
structural data.