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Information card for entry 7206506
Preview
| Coordinates | 7206506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 Cu N6 O2 S2 |
|---|---|
| Calculated formula | C14 H12 Cu N6 O2 S2 |
| SMILES | C(#N)[S-].c12C(N)=[O][Cu]3([n]2cccc1)[n]1c(cccc1)C(=[O]3)N.C(#N)[S-] |
| Title of publication | Coordination-driven self-assembly of thiocyanate complexes of Co(ii), Ni(ii) and Cu(ii) with picolinamide: a structural and DFT study |
| Authors of publication | Đaković, Marijana; Vila-Viçosa, Diogo; Calhorda, Maria José; Popović, Zora |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5863 |
| a | 6.5705 ± 0.0006 Å |
| b | 7.353 ± 0.0007 Å |
| c | 9.6541 ± 0.0008 Å |
| α | 96.773 ± 0.007° |
| β | 92.797 ± 0.007° |
| γ | 109.334 ± 0.008° |
| Cell volume | 435.12 ± 0.07 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0287 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206506.cif |
| 180396 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65. |
7206506.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7206506.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206506.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206506.cif |
| 28001 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206505, 7206506, 7206507 via cif-deposit CGI script. |
7206506.cif |
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