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Information card for entry 7205339
Preview
| Coordinates | 7205339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H32 As2 N6 O12 S2 Zn2 |
|---|---|
| Calculated formula | C42 H32 As2 N6 O12 S2 Zn2 |
| SMILES | c1(c(cccc1)S(=O)(=O)[O-])[As]1(=[O][Zn]23([n]4ccccc4c4[n]2c(ccc4)c2[n]3cccc2)O[As](c2c(cccc2)S(=O)(=O)[O-])(=[O][Zn]23(O1)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1)O)O |
| Title of publication | Towards rational design of zinc(ii) and cadmium(ii) sulfonate-arsonates with low dimensional aggregations |
| Authors of publication | Yi, Fei-Yan; Xu, Hai-Bing; Zhou, Tian-Hua; Mao, Jiang-Gao |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1480 |
| a | 8.393 ± 0.002 Å |
| b | 9.906 ± 0.003 Å |
| c | 13.577 ± 0.004 Å |
| α | 88.783 ± 0.009° |
| β | 74.243 ± 0.006° |
| γ | 75.784 ± 0.008° |
| Cell volume | 1051.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205339.cif |
| 180384 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/53. |
7205339.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205339.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205339.cif |
| 14620 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205332, 7205333, 7205334, 7205335, 7205336, 7205337, 7205338, 7205339, 7205340, 7205341, 7205342, 7205343 via cif-deposit CGI script. |
7205339.cif |
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Users of the data should acknowledge the original authors of the
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