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Information card for entry 2236651
Preview
| Coordinates | 2236651.cif |
|---|---|
| Structure factors | 2236651.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate |
|---|---|
| Formula | C7 H29 Cl4 Er N2 O9 |
| Calculated formula | C7 H29 Cl4 Er N2 O9 |
| SMILES | [Er]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[nH+]1ccc(N(C)C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].O |
| Title of publication | 4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate |
| Authors of publication | Benslimane, Meriem; Merazig, Hocine; Daran, Jean-Claude; Zeghouan, Ouahida |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1388 - m1389 |
| a | 7.8775 ± 0.0003 Å |
| b | 9.3601 ± 0.0004 Å |
| c | 15.2593 ± 0.0006 Å |
| α | 105.831 ± 0.003° |
| β | 101.498 ± 0.003° |
| γ | 90.919 ± 0.003° |
| Cell volume | 1057.77 ± 0.08 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 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 | 0.0166 |
| Residual factor for significantly intense reflections | 0.0151 |
| Weighted residual factors for significantly intense reflections | 0.0369 |
| Weighted residual factors for all reflections included in the refinement | 0.0376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236651.cif 2236651.hkl |
| 181288 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/66. |
2236651.cif 2236651.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236651.cif 2236651.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236651.cif 2236651.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236651.cif 2236651.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236651.cif 2236651.hkl |
| 70246 | 2012-12-21 | cif/ Adding structures of 2236651 via cif-deposit CGI script. |
2236651.cif |
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Users of the data should acknowledge the original authors of the
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