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Information card for entry 2229942
Preview
| Coordinates | 2229942.cif |
|---|---|
| Structure factors | 2229942.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | tetraaqua{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole- κ<i>N</i>^4^}(sulfato-κ<i>O</i>)copper(II) sesquihydrate |
|---|---|
| Formula | C9 H19 Cu N6 O9.5 S |
| Calculated formula | C9 H19 Cu N6 O9.5 S |
| SMILES | [Cu]([n]1cn(nc1)Cn1nnc2c1cccc2)([OH2])([OH2])([OH2])[OH2].[O-]S(=O)(=O)[O-].O.O |
| Title of publication | A new copper(II) complex based on 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole |
| Authors of publication | Yang, Huai-xia; Zhang, Jun; Zhao, Dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m602 |
| a | 12.496 ± 0.003 Å |
| b | 8.662 ± 0.002 Å |
| c | 31.543 ± 0.006 Å |
| α | 90° |
| β | 90.97 ± 0.03° |
| γ | 90° |
| Cell volume | 3413.7 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
2229942.cif 2229942.hkl |
| 181220 | 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 2/22/99. |
2229942.cif 2229942.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2229942.cif 2229942.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229942.cif 2229942.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. | 2229942.cif 2229942.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229942.cif 2229942.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229942.cif 2229942.hkl |
| 19998 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229942 via cif-deposit CGI script. |
2229942.cif |
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Users of the data should acknowledge the original authors of the
structural data.