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Information card for entry 2240764
Preview
| Coordinates | 2240764.cif |
|---|---|
| Structure factors | 2240764.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Triaqua(4-cyanobenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)zinc 4-cyanobenzoate |
|---|---|
| Formula | C22 H20 N4 O8 Zn |
| Calculated formula | C22 H20 N4 O8 Zn |
| SMILES | [Zn]1([O]=C(O1)c1ccc(cc1)C#N)([OH2])([OH2])([OH2])[n]1cccc(c1)C(=O)N.O=C([O-])c1ccc(cc1)C#N |
| Title of publication | Crystal structure of triaqua(4-cyanobenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)zinc 4-cyanobenzoate |
| Authors of publication | Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Yılmaz Nayir, Gamze; Çatak Çelik, Raziye; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 684 - 686 |
| a | 6.0858 ± 0.0002 Å |
| b | 8.7031 ± 0.0003 Å |
| c | 22.2357 ± 0.0006 Å |
| α | 81.882 ± 0.002° |
| β | 87.806 ± 0.003° |
| γ | 88.007 ± 0.003° |
| Cell volume | 1164.55 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2240764.cif 2240764.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240764.cif 2240764.hkl |
| 137297 | 2015-05-24 | cif/ hkl/ Adding structures of 2240764 via cif-deposit CGI script. |
2240764.cif 2240764.hkl |
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