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Information card for entry 2108552
Preview
| Coordinates | 2108552.cif |
|---|---|
| Structure factors | 2108552.hkl |
| Original paper (by DOI) | HTML |
| Formula | C5 H15 Fe N2 O12 S2 |
|---|---|
| Calculated formula | C5 H15 Fe N2 O12 S2 |
| SMILES | [Fe]([OH2])([OH2])([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)[O-].[nH+]1ccc(N)cc1 |
| Title of publication | The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~] |
| Authors of publication | Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 10.516 ± 0.004 Å |
| b | 11.873 ± 0.004 Å |
| c | 13.099 ± 0.004 Å |
| α | 65.34 ± 0.03° |
| β | 77.51 ± 0.03° |
| γ | 68.73 ± 0.03° |
| Cell volume | 1381 ± 0.9 Å3 |
| Cell temperature | 80 ± 2 K |
| Ambient diffraction temperature | 80 ± 2 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231198 (current) | 2019-11-22 | cif/ hkl/ Adding structures of 2108550, 2108551, 2108552 via cif-deposit CGI script. |
2108552.cif 2108552.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.