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Information card for entry 2235469
Preview
| Coordinates | 2235469.cif |
|---|---|
| Structure factors | 2235469.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (Acetato-κ<i>O</i>)(acetato-κ^2^<i>O</i>,<i>O</i>')[2-(3,5-dimethyl-\ 1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)quinoline-κ<i>N</i>]zinc(II) |
|---|---|
| Formula | C18 H19 N3 O4 Zn |
| Calculated formula | C18 H19 N3 O4 Zn |
| SMILES | [Zn]12([O]=C(O1)C)(OC(=O)C)[n]1n(c(cc1C)C)c1[n]2c2c(cc1)cccc2 |
| Title of publication | (Acetato-κ<i>O</i>)(acetato-κ^2^<i>O</i>,<i>O</i>')[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)quinoline-κ<i>N</i>]zinc(II) |
| Authors of publication | Najib, Muhd. Hidayat bin; Tan, Ai Ling; Young, David J.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m897 - m898 |
| a | 7.6586 ± 0.0004 Å |
| b | 10.7334 ± 0.0006 Å |
| c | 11.5772 ± 0.0004 Å |
| α | 69.437 ± 0.004° |
| β | 81.546 ± 0.003° |
| γ | 72.736 ± 0.004° |
| Cell volume | 849.93 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235469.cif 2235469.hkl |
| 181276 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/54. |
2235469.cif 2235469.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2235469.cif 2235469.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235469.cif 2235469.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235469.cif 2235469.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235469.cif 2235469.hkl |
| 63938 | 2012-08-10 | cif/ Adding structures of 2235469 via cif-deposit CGI script. |
2235469.cif |
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Users of the data should acknowledge the original authors of the
structural data.