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Information card for entry 2241489
Preview
| Coordinates | 2241489.cif |
|---|---|
| Structure factors | 2241489.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Di-μ-acetato-diacetatobis(μ-6,6'-dimethoxy-2,2'-{[(propane-1,3-diylbis(azanylylidene)]bis(methanylylidene)}diphenolato)tetrazinc |
|---|---|
| Formula | C46 H52 N4 O16 Zn4 |
| Calculated formula | C46 H52 N4 O16 Zn4 |
| SMILES | COc1cccc2C=[N]3CCC[N]4=Cc5cccc6c5[O]5[Zn]734OC(=[O][Zn]34(OC(=O)C)[O](C)c8cccc9C=[N]%10CCC[N]%11=Cc%12cccc(OC)c%12[O]4[Zn]%10%11(OC(=[O][Zn]5(OC(=O)C)([O]6C)[O]7c12)C)[O]3c89)C |
| Title of publication | Crystal structure of di-μ-acetato-diacetatobis(μ-6,6'-dimethoxy-2,2'-{[(propane-1,3-diylbis(azanylylidene)]bis(methanylylidene)}diphenolato)tetrazinc |
| Authors of publication | Cai, Xue; Ning, Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | m217 - m218 |
| a | 10.4894 ± 0.0009 Å |
| b | 10.7917 ± 0.0009 Å |
| c | 11.955 ± 0.0011 Å |
| α | 103.425 ± 0.002° |
| β | 94.323 ± 0.001° |
| γ | 115.677 ± 0.001° |
| Cell volume | 1162.17 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2241489.cif 2241489.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241489.cif 2241489.hkl |
| 174739 | 2016-01-22 | cif/ hkl/ Adding structures of 2241489 via cif-deposit CGI script. |
2241489.cif 2241489.hkl |
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