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Information card for entry 4506374
Preview
| Coordinates | 4506374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H28 Cd Cl2 N4 O11 |
|---|---|
| Calculated formula | C16 H28 Cd Cl2 N4 O11 |
| SMILES | [Cd]123([O](CCn4[n]2c(cc4C)C)CC[O]1CCn1[n]3c(cc1C)C)(OCl(=O)(=O)=O)[OH2].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Anion Influence on the Structure ofN,O-Hybrid Pyrazole ZnII, CdII, and HgIIComplexes. Synthesis, Characterization, and Theoretical Studies |
| Authors of publication | Guerrero, Miguel; Pons, Josefina; Ros, Josep; Font-Bardia, Mercè; Branchadell, Vicenç |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 3700 |
| a | 10.267 ± 0.003 Å |
| b | 14.302 ± 0.003 Å |
| c | 17.097 ± 0.004 Å |
| α | 90° |
| β | 95.02 ± 0.02° |
| γ | 90° |
| Cell volume | 2500.9 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506374.cif |
| 179599 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/63. |
4506374.cif |
| 113359 | 2014-05-11 | cif/ Updating files of 4506373, 4506374 Original log message: Adding full bibliography for 4506373--4506374.cif. |
4506374.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506374.cif |
| 62252 | 2012-07-07 | cif/ Adding structures of 4506373, 4506374 via cif-deposit CGI script. |
4506374.cif |
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