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Information card for entry 2240581
Preview
| Coordinates | 2240581.cif |
|---|---|
| Structure factors | 2240581.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)cobalt(II) |
|---|---|
| Formula | C28 H24 Co N6 O8 |
| Calculated formula | C28 H24 Co N6 O8 |
| SMILES | C(=O)(c1ccc(cc1)C#N)O[Co]([n]1cccc(c1)C(=O)N)([OH2])([n]1cccc(c1)C(=O)N)(OC(=O)c1ccc(cc1)C#N)[OH2] |
| Title of publication | Crystal structure of <i>trans</i>-diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)cobalt(II) |
| 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 | 5 |
| Pages of publication | 561 - 563 |
| a | 7.6474 ± 0.0003 Å |
| b | 9.9266 ± 0.0004 Å |
| c | 10.2782 ± 0.0004 Å |
| α | 78.68 ± 0.002° |
| β | 84.2 ± 0.003° |
| γ | 71.556 ± 0.002° |
| Cell volume | 725.13 ± 0.05 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240581.cif 2240581.hkl |
| 136377 | 2015-05-13 | cif/ hkl/ Adding structures of 2240581 via cif-deposit CGI script. |
2240581.cif 2240581.hkl |
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Users of the data should acknowledge the original authors of the
structural data.