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Information card for entry 2311552
Preview
| Coordinates | 2311552.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Hexakis(μ-benzoato-κ^2^<i>O</i>:<i>O</i>')bis(pyridine-3-carbonitrile-κ<i>N</i>^1^)trizinc(II) |
|---|---|
| Formula | C54 H38 N4 O12 Zn3 |
| Calculated formula | C54 H38 N4 O12 Zn3 |
| SMILES | c1cccc(C2=[O][Zn]345([O]=C(c6ccccc6)O[Zn]([n]6cccc(C#N)c6)(O2)[O]=C(O4)c2ccccc2)[O]=C(c2ccccc2)O[Zn]([n]2cccc(C#N)c2)(OC(=[O]3)c2ccccc2)[O]=C(O5)c2ccccc2)c1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of hexa-kis-(μ-benzoato-κ<sup>2</sup><i>O</i>:<i>O</i>')bis-(pyridine-3-carbo-nitrile-κ<i>N</i><sup>1</sup>)trizinc(II). |
| Authors of publication | Hökelek, Tuncer; Özbek, Elif; Sertçelik, Mustafa; Şahin Yenice, Çiğdem; Necefoğlu, Hacali |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1966 - 1970 |
| a | 21.7698 ± 0.0004 Å |
| b | 10.7768 ± 0.0002 Å |
| c | 22.2272 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5214.7 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.252 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311552.cif |
| 245975 | 2019-12-25 | cif/ Adding structures of 2311552 via cif-deposit CGI script. |
2311552.cif |
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