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Information card for entry 2240963
Preview
| Coordinates | 2240963.cif |
|---|---|
| Structure factors | 2240963.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(nicotinamide-κ<i>N</i>^1^)copper(II)] |
|---|---|
| Formula | C52 H56 Cu2 N4 O10 |
| Calculated formula | C52 H56 Cu2 N4 O10 |
| SMILES | [Cu]1234([Cu]([O]=C(O1)c1c(cc(cc1C)C)C)(OC(=[O]2)c1c(cc(cc1C)C)C)([O]=C(O3)c1c(cc(cc1C)C)C)(OC(=[O]4)c1c(cc(cc1C)C)C)[n]1cc(ccc1)C(=O)N)[n]1cc(ccc1)C(=O)N |
| Title of publication | Crystal structure of tetrakis(μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(nicotinamide-κ<i>N</i>^1^)copper(II)] |
| Authors of publication | Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Özkaya, Safiye; Dilek, Nefise; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 989 - 992 |
| a | 27.9186 ± 0.0007 Å |
| b | 17.2843 ± 0.0005 Å |
| c | 10.757 ± 0.0003 Å |
| α | 90° |
| β | 98.204 ± 0.002° |
| γ | 90° |
| Cell volume | 5137.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240963.cif 2240963.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240963.cif 2240963.hkl |
| 153020 | 2015-08-07 | cif/ hkl/ Adding structures of 2240963 via cif-deposit CGI script. |
2240963.cif 2240963.hkl |
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Users of the data should acknowledge the original authors of the
structural data.