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Information card for entry 7202568
Preview
| Coordinates | 7202568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H40 N6 O20 Zn3 |
|---|---|
| Calculated formula | C36 H40 N6 O20 Zn3 |
| SMILES | O1[Zn]2([O]=C(O[Zn]34([O]=C(c5c(C)noc5C)O2)([O]=C(c2c(C)noc2C)O[Zn]([O]=C(c2c(noc2C)C)O3)(OC(=[O]4)c2c(noc2C)C)[OH2])[O]=C1c1c(noc1C)C)c1c(noc1C)C)[OH2] |
| Title of publication | Crystal engineering of zinc(ii) and copper(ii) complexes containing 3,5-dimethylisoxazole-4-carboxylate ligand via O?H?N, C?H?A (A = N, O and ?) and bifurcated C?H?N/O interactions |
| Authors of publication | Wang, Chuan-Feng; Zhu, Zhen-Yu; Zhang, Zheng-Xing; Chen, Zhen-Xia; Zhou, Xi-Geng |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 35 |
| a | 10.122 ± 0.007 Å |
| b | 10.124 ± 0.007 Å |
| c | 11.446 ± 0.008 Å |
| α | 88.961 ± 0.009° |
| β | 69.655 ± 0.009° |
| γ | 89.692 ± 0.009° |
| Cell volume | 1099.6 ± 1.3 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
7202568.cif |
| 180356 | 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 7/20/25. |
7202568.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202568.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202568.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202568.cif |
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