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Information card for entry 2239295
Preview
| Coordinates | 2239295.cif |
|---|---|
| Structure factors | 2239295.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4,4'-(Ethene-1,2-diyl)dipyridin-1-ium hexaaquairon(II) bis(sulfate) monohydrate |
|---|---|
| Formula | C12 H26 Fe N2 O15 S2 |
| Calculated formula | C12 H26 Fe N2 O15 S2 |
| SMILES | [Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.O |
| Title of publication | 1:1 Co-crystal of 4,4'-(ethene-1,2-diyl)dipyridin-1-ium sulfate and hexaaquairon(II) sulfate monohydrate |
| Authors of publication | Yang, Dan; Yang, Fei-Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | m169 |
| a | 6.772 ± 0.001 Å |
| b | 12.5006 ± 0.0018 Å |
| c | 14.187 ± 0.002 Å |
| α | 68.991 ± 0.002° |
| β | 81.829 ± 0.002° |
| γ | 87.925 ± 0.002° |
| Cell volume | 1109.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239295.cif 2239295.hkl |
| 181311 | 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 2/23/92. |
2239295.cif 2239295.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. |
2239295.cif 2239295.hkl |
| 109236 | 2014-04-10 | cif/ hkl/ Adding structures of 2239295 via cif-deposit CGI script. |
2239295.cif 2239295.hkl |
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