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Information card for entry 4502749
Preview
| Coordinates | 4502749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H44 N8 O8 Zn2 |
|---|---|
| Calculated formula | C52 H44 N8 O8 Zn2 |
| SMILES | CC1=CC(c2cccc(c2)n2nccc2)=[O][Zn]23(O1)OC(=CC(=[O]2)c1cc(n2[n](ccc2)[Zn]24([O]=C(C)C=C(c5cc(ccc5)n5nccc5)O2)OC(=CC(=[O]4)c2cc(n4[n]3ccc4)ccc2)C)ccc1)C |
| Title of publication | Ligand-Directed Construction of Zn(II) Complexes from Zero-Dimensional Metallomacrocycle to One-, Two-, and Three-Dimensional Coordination Polymers Based on N-Donor and β-Diketone Bifunctional Ligands |
| Authors of publication | Yang, Ping; Wu, Jin-Ji; Zhou, Hai-Yun; Ye, Bao-Hui |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 99 |
| a | 7.92 ± 0.03 Å |
| b | 10.9 ± 0.04 Å |
| c | 14.83 ± 0.05 Å |
| α | 71.19 ± 0.09° |
| β | 87.24 ± 0.09° |
| γ | 74.45 ± 0.06° |
| Cell volume | 1166 ± 7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1115 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1909 |
| Weighted residual factors for all reflections included in the refinement | 0.2818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502749.cif |
| 179558 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27. |
4502749.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502749.cif |
| 37750 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502749 via cif-deposit CGI script. |
4502749.cif |
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