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Information card for entry 4329420
Preview
| Coordinates | 4329420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C94 H72 N20 O10 S2 Zn4 |
|---|---|
| Calculated formula | C94 H72 N20 O10 S2 Zn4 |
| SMILES | [Zn]1234OS(=O)(=O)O[Zn]56([n]7n3c(c3[n]2c(c2[n]1[nH]c(c1ccccc1)c2)ccc3)cc7c1ccccc1)[n]1[nH]c(c2ccccc2)cc1c1[n]5c(ccc1)c1n6[n]4c(c1)c1ccccc1.OCC.O |
| Title of publication | Neutral Mononuclear, Dinuclear, Tetranuclear d7/d10 Metal Complexes Containing bis-Pyrazole/Pyridine Ligands Supported by 2,6-bis(3-Pyrazolyl)Pyridine: Synthesis, Structure, Spectra, and Catalytic Activity |
| Authors of publication | Lijuan Wan; Caishun Zhang; Yongheng Xing; Zhen Li; Na Xing; Liying Wan; Hui Shan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 6517 - 6528 |
| a | 12.6979 ± 0.0007 Å |
| b | 17.3289 ± 0.0011 Å |
| c | 21.788 ± 0.0011 Å |
| α | 101.311 ± 0.004° |
| β | 101.01 ± 0.004° |
| γ | 109.716 ± 0.003° |
| Cell volume | 4250.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1655 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.1497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.776 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4329420.cif |
| 179397 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94. |
4329420.cif |
| 78477 | 2013-04-02 | cif/ Adding structures of 4329420 via cif-deposit CGI script. |
4329420.cif |
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Users of the data should acknowledge the original authors of the
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