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Information card for entry 2240497
Preview
| Coordinates | 2240497.cif |
|---|---|
| Structure factors | 2240497.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaqua[2-(pyridin-2-yl)-1<i>H</i>-imidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]iron(II) sulfate |
|---|---|
| Formula | C8 H15 Fe N3 O8 S |
| Calculated formula | C8 H15 Fe N3 O8 S |
| SMILES | [Fe]1([OH2])([OH2])([OH2])([OH2])[n]2ccccc2c2[n]1cc[nH]2.S(=O)(=O)([O-])[O-] |
| Title of publication | Crystal structure of tetraaqua[2-(pyridin-2-yl)-1<i>H</i>-imidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]iron(II) sulfate |
| Authors of publication | Setifi, Zouaoui; Setifi, Fatima; Francuski, Bojana M.; Novaković, Sladjana B.; Merazig, Hocine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 346 - 349 |
| a | 12.476 ± 0.005 Å |
| b | 11.741 ± 0.005 Å |
| c | 20.313 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2975 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240497.cif 2240497.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240497.cif 2240497.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240497.cif 2240497.hkl |
| 134018 | 2015-03-18 | cif/ hkl/ Adding structures of 2240497 via cif-deposit CGI script. |
2240497.cif 2240497.hkl |
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Users of the data should acknowledge the original authors of the
structural data.