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Information card for entry 2239376
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| Coordinates | 2239376.cif |
|---|---|
| Structure factors | 2239376.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis(cinnamato-κ^2^<i>O</i>,<i>O</i>')cadmium |
|---|---|
| Formula | C18 H18 Cd O6 |
| Calculated formula | C18 H18 Cd O6 |
| SMILES | [Cd]12([O]=C(/C=C/c3ccccc3)O1)([O]=C(/C=C/c1ccccc1)O2)([OH2])[OH2] |
| Title of publication | Diaquabis(cinnamato-κ^2^<i>O</i>,<i>O</i>')cadmium |
| Authors of publication | Chooset, Sirinart; Cunningham, Bryan; Kantacha, Anob; Zeller, Matthias; Wongnawa, Sumpun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | m106 - m107 |
| a | 11.7872 ± 0.0012 Å |
| b | 5.3498 ± 0.0005 Å |
| c | 13.8817 ± 0.0014 Å |
| α | 90° |
| β | 99.913 ± 0.001° |
| γ | 90° |
| Cell volume | 862.3 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0198 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.0458 |
| Weighted residual factors for all reflections included in the refinement | 0.0459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2239376.cif 2239376.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239376.cif 2239376.hkl |
| 181312 | 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 2/23/93. |
2239376.cif 2239376.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. |
2239376.cif 2239376.hkl |
| 110659 | 2014-04-19 | cif/ hkl/ Adding structures of 2239376 via cif-deposit CGI script. |
2239376.cif 2239376.hkl |
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