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Information card for entry 2239092
Preview
| Coordinates | 2239092.cif |
|---|---|
| Structure factors | 2239092.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diaquabis(2-ethyl-5-methylimidazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)nickel(II) dihydrate |
|---|---|
| Formula | C12 H26 N4 Ni O10 S2 |
| Calculated formula | C12 H26 N4 Ni O10 S2 |
| SMILES | c12c(C)[nH]c(CC)[n]1[Ni]1(OS2(=O)=O)([OH2])([n]2c(c(C)[nH]c2CC)S(=O)(=O)O1)[OH2].O.O |
| Title of publication | Diaquabis(2-ethyl-5-methylimidazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)nickel(II) dihydrate |
| Authors of publication | Purdy, Andrew P.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | m18 - m19 |
| a | 7.6037 ± 0.0002 Å |
| b | 16.8934 ± 0.0004 Å |
| c | 8.6574 ± 0.0003 Å |
| α | 90° |
| β | 111.303 ± 0.003° |
| γ | 90° |
| Cell volume | 1036.08 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239092.cif 2239092.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239092.cif 2239092.hkl |
| 181309 | 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 2/23/90. |
2239092.cif 2239092.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. |
2239092.cif 2239092.hkl |
| 104981 | 2014-03-11 | cif/ hkl/ Adding structures of 2239092 via cif-deposit CGI script. |
2239092.cif 2239092.hkl |
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Users of the data should acknowledge the original authors of the
structural data.