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Information card for entry 2229761
Preview
| Coordinates | 2229761.cif |
|---|---|
| Structure factors | 2229761.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaquabis[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetato]zinc |
|---|---|
| Formula | C18 H20 N2 O12 Zn |
| Calculated formula | C18 H20 N2 O12 Zn |
| SMILES | [OH2][Zn](OC(=O)CN1C(=O)Oc2c1cccc2)(OC(=O)CN1C(=O)Oc2c1cccc2)([OH2])([OH2])[OH2] |
| Title of publication | Tetraaquabis[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetato]zinc |
| Authors of publication | Ashurov, Jamshid; Karimova, Gavhar; Mukhamedov, Nasir; Parpiev, Nusrat A.; Ibragimov, Bakhtijar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m432 |
| a | 6.144 ± 0.003 Å |
| b | 5.342 ± 0.001 Å |
| c | 30.595 ± 0.002 Å |
| α | 90° |
| β | 94.8 ± 0.05° |
| γ | 90° |
| Cell volume | 1000.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0859 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229761.cif 2229761.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229761.cif 2229761.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229761.cif 2229761.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229761.cif 2229761.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. | 2229761.cif 2229761.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229761.cif 2229761.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229761.cif 2229761.hkl |
| 19233 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229761 via cif-deposit CGI script. |
2229761.cif |
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Users of the data should acknowledge the original authors of the
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