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Information card for entry 2240039
Preview
| Coordinates | 2240039.cif |
|---|---|
| Structure factors | 2240039.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[(5-amino-1<i>H</i>-1,2,4-triazol-3-yl-κ<i>N</i>^4^)acetato-κ<i>O</i>]diaquanickel(II) dihydrate |
|---|---|
| Formula | C8 H18 N8 Ni O8 |
| Calculated formula | C8 H18 N8 Ni O8 |
| SMILES | [Ni]12([n]3c([nH]nc3CC(=O)O1)N)([n]1c([nH]nc1CC(=O)O2)N)([OH2])[OH2].O.O |
| Title of publication | Crystal structure of bis[(5-amino-1<i>H</i>-1,2,4-triazol-3-yl-κ<i>N</i>^4^)acetato-κ<i>O</i>]diaquanickel(II) dihydrate |
| Authors of publication | Chernyshev, Victor M.; Chernysheva, Anna V.; Abagyan, Raisa S.; Rybakov, Victor B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 286 - 289 |
| a | 7.627 ± 0.0017 Å |
| b | 7.2603 ± 0.0016 Å |
| c | 13.58 ± 0.003 Å |
| α | 90° |
| β | 91.91 ± 0.02° |
| γ | 90° |
| Cell volume | 751.6 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.56085 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240039.cif 2240039.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240039.cif 2240039.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240039.cif 2240039.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240039.cif 2240039.hkl |
| 124565 | 2014-10-05 | cif/ hkl/ Adding structures of 2240039 via cif-deposit CGI script. |
2240039.cif 2240039.hkl |
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Users of the data should acknowledge the original authors of the
structural data.