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Information card for entry 2233421
Preview
| Coordinates | 2233421.cif |
|---|---|
| Structure factors | 2233421.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | μ-Oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^- bis[diaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')zinc] bis[2-(1<i>H</i>-benzotriazol-1-yl)acetate] hexahydrate |
|---|---|
| Formula | C38 H48 N10 O18 Zn2 |
| Calculated formula | C38 H48 N10 O18 Zn2 |
| SMILES | c12c3cccc[n]3[Zn]3([n]1cccc2)([OH2])([O]=C1C(O3)=[O][Zn]2([n]3ccccc3c3cccc[n]23)([OH2])(O1)[OH2])[OH2].n1(nnc2c1cccc2)CC(=O)[O-].O.O.O.n1(nnc2c1cccc2)CC(=O)[O-].O.O.O |
| Title of publication | μ-Oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[diaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')zinc] bis[2-(1<i>H</i>-benzotriazol-1-yl)acetate] hexahydrate |
| Authors of publication | Zeng, Ling; Wang, Qinglin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m196 |
| a | 16.791 ± 0.002 Å |
| b | 18.218 ± 0.002 Å |
| c | 7.7461 ± 0.0009 Å |
| α | 90° |
| β | 92.233 ± 0.002° |
| γ | 90° |
| Cell volume | 2367.7 ± 0.5 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.1174 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2233421.cif 2233421.hkl |
| 181256 | 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 2/23/34. |
2233421.cif 2233421.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233421.cif 2233421.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233421.cif 2233421.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. | 2233421.cif 2233421.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233421.cif 2233421.hkl |
| 38210 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233421 via cif-deposit CGI script. |
2233421.cif |
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Users of the data should acknowledge the original authors of the
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