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Information card for entry 2225736
Preview
| Coordinates | 2225736.cif |
|---|---|
| Structure factors | 2225736.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III) tetrahydrate |
|---|---|
| Formula | C24 H23 Fe N4 O12 |
| Calculated formula | C24 H23 Fe N4 O12 |
| SMILES | [Fe]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.O.O.O.O.n1ccc(cc1)c1cc[nH+]cc1 |
| Title of publication | 4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III) tetrahydrate |
| Authors of publication | Soleimannejad, Janet; Aghabozorg, Hossein; Sheshmani, Shabnam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | m411 |
| a | 9.3759 ± 0.0009 Å |
| b | 9.3778 ± 0.0009 Å |
| c | 14.6284 ± 0.0014 Å |
| α | 84.545 ± 0.002° |
| β | 89.246 ± 0.002° |
| γ | 87.062 ± 0.002° |
| Cell volume | 1278.7 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225736.cif 2225736.hkl |
| 181178 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/57. |
2225736.cif 2225736.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225736.cif 2225736.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225736.cif 2225736.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. | 2225736.cif 2225736.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225736.cif 2225736.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225736.cif 2225736.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225736.cif |
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