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Information card for entry 2242034
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| Coordinates | 2242034.cif |
|---|---|
| Structure factors | 2242034.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-3-nitrobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(3-cyanopyridine-κ<i>N</i>^1^)(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium] |
|---|---|
| Formula | C52 H32 Cd2 N12 O16 |
| Calculated formula | C52 H32 Cd2 N12 O16 |
| SMILES | C1(c2cc(ccc2)N(=O)=O)=[O][Cd]23([n]4cc(ccc4)C#N)([n]4cccc(c4)C#N)(O1)[O](C(c1cc(N(=O)=O)ccc1)=[O]2)[Cd]12([n]4cc(ccc4)C#N)([n]4cc(ccc4)C#N)([O]=C(c4cc(ccc4)N(=O)=O)O1)[O]3C(c1cc(N(=O)=O)ccc1)=[O]2 |
| Title of publication | Crystal structure of bis(μ-3-nitrobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(3-cyanopyridine-κ<i>N</i>^1^)(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium] |
| Authors of publication | Hökelek, Tuncer; Akduran, Nurcan; Özen, Azer; Uğurlu, Güventürk; Necefoğlu, Hacali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 413 - 416 |
| a | 8.5237 ± 0.0003 Å |
| b | 12.7145 ± 0.0004 Å |
| c | 13.0583 ± 0.0005 Å |
| α | 105.022 ± 0.003° |
| β | 97.347 ± 0.003° |
| γ | 104.866 ± 0.002° |
| Cell volume | 1292.12 ± 0.08 Å3 |
| Cell temperature | 296 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192749 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 2242034 via cif-deposit CGI script. |
2242034.cif 2242034.hkl |
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Users of the data should acknowledge the original authors of the
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