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Information card for entry 2233424
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| Coordinates | 2233424.cif |
|---|---|
| Structure factors | 2233424.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-Tetraaquabis(isonicotinamide-κ<i>N</i>^1^)nickel(II) bis(3-hydroxybenzoate) tetrahydrate |
|---|---|
| Formula | C26 H38 N4 Ni O16 |
| Calculated formula | C26 H38 N4 Ni O16 |
| SMILES | C(=O)(c1cc(O)ccc1)[O-].c1cc(cc[n]1[Ni]([OH2])([OH2])([n]1ccc(cc1)C(=O)N)([OH2])[OH2])C(=O)N.O.O.C(=O)(c1cc(ccc1)O)[O-].O.O |
| Title of publication | <i>trans</i>-Tetraaquabis(isonicotinamide-κ<i>N</i>^1^)nickel(II) bis(3-hydroxybenzoate) tetrahydrate |
| Authors of publication | Zaman, Ibrahim Göker; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m200 - m201 |
| a | 6.6884 ± 0.0003 Å |
| b | 16.9271 ± 0.0005 Å |
| c | 13.5543 ± 0.0004 Å |
| α | 90° |
| β | 100.186 ± 0.003° |
| γ | 90° |
| Cell volume | 1510.37 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.261 |
| 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. |
2233424.cif 2233424.hkl |
| 181256 | 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 2/23/34. |
2233424.cif 2233424.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. |
2233424.cif 2233424.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233424.cif 2233424.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. | 2233424.cif 2233424.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233424.cif 2233424.hkl |
| 38213 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233424 via cif-deposit CGI script. |
2233424.cif |
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Users of the data should acknowledge the original authors of the
structural data.