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Information card for entry 2242595
Preview
| Coordinates | 2242595.cif |
|---|---|
| Structure factors | 2242595.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[bis(3,5-diisopropylpyrazol-1-yl)acetato]zinc(II) |
|---|---|
| Formula | C40 H62 N8 O4 Zn |
| Calculated formula | C40 H62 N8 O4 Zn |
| SMILES | [Zn]1234(OC(=O)C(n5[n]1c(C(C)C)cc5C(C)C)n1[n]3c(cc1C(C)C)C(C)C)OC(=O)C(n1[n]2c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C |
| Title of publication | Crystal structure of a homoleptic zinc(II) complex based on bis(3,5-diisopropylpyrazol-1-yl)acetate |
| Authors of publication | Elsberg, Josiah G.; Spiropulos, Nicholas G.; Colson, Adam C.; Brown, Eric C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1259 - 1262 |
| a | 10.1806 ± 0.0001 Å |
| b | 16.9578 ± 0.0003 Å |
| c | 12.4534 ± 0.0002 Å |
| α | 90° |
| β | 96.9735 ± 0.001° |
| γ | 90° |
| Cell volume | 2134.06 ± 0.06 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2242595.cif 2242595.hkl |
| 209861 | 2018-08-17 | cif/ hkl/ Adding structures of 2242595 via cif-deposit CGI script. |
2242595.cif 2242595.hkl |
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Users of the data should acknowledge the original authors of the
structural data.