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Information card for entry 2237711
Preview
| Coordinates | 2237711.cif |
|---|---|
| Structure factors | 2237711.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^}zinc |
|---|---|
| Formula | C36 H28 N10 O2 Zn |
| Calculated formula | C36 H28 N10 O2 Zn |
| SMILES | c1cccc2[n]1[Zn]1([n]3ccccc3c3n1nc(c1ccc(cc1)c1ccncc1)n3)(n1c2nc(c2ccc(cc2)c2ccncc2)n1)([OH2])[OH2] |
| 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^}zinc |
| Authors of publication | Li, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | m214 |
| a | 13.214 ± 0.005 Å |
| b | 12.049 ± 0.005 Å |
| c | 9.825 ± 0.004 Å |
| α | 90° |
| β | 100.709 ± 0.003° |
| γ | 90° |
| Cell volume | 1537 ± 1.1 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 | 0.0968 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
2237711.cif 2237711.hkl |
| 181299 | 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 2/23/77. |
2237711.cif 2237711.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. |
2237711.cif 2237711.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. |
2237711.cif 2237711.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237711.cif 2237711.hkl |
| 85469 | 2013-05-07 | cif/ Adding structures of 2237711 via cif-deposit CGI script. |
2237711.cif |
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Users of the data should acknowledge the original authors of the
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