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Information card for entry 2237512
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| Coordinates | 2237512.cif |
|---|---|
| Structure factors | 2237512.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}iron(II) |
|---|---|
| Formula | C36 H28 Fe N10 O2 |
| Calculated formula | C36 H28 Fe N10 O2 |
| SMILES | [OH2][Fe]12([OH2])(n3nc(nc3c3[n]2cccc3)c2ccc(cc2)c2ccncc2)n2nc(nc2c2[n]1cccc2)c1ccc(cc1)c1ccncc1 |
| Title of publication | Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}iron(II) |
| Authors of publication | Li, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | m168 |
| a | 13.1965 ± 0.0017 Å |
| b | 12.0279 ± 0.0016 Å |
| c | 9.9006 ± 0.0013 Å |
| α | 90° |
| β | 100.998 ± 0.001° |
| γ | 90° |
| Cell volume | 1542.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1708 |
| Weighted residual factors for all reflections included in the refinement | 0.1838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| 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. |
2237512.cif 2237512.hkl |
| 181297 | 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 2/23/75. |
2237512.cif 2237512.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. |
2237512.cif 2237512.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237512.cif 2237512.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237512.cif 2237512.hkl |
| 78804 | 2013-04-02 | cif/ Adding structures of 2237512 via cif-deposit CGI script. |
2237512.cif |
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Users of the data should acknowledge the original authors of the
structural data.