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Information card for entry 2019947
Preview
| Coordinates | 2019947.cif |
|---|---|
| Structure factors | 2019947.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(<i>Z</i>)-2-((<i>E</i>)-1-{6-[1-({[Amino(sulfanidyl-κ<i>S</i>)methylidene]amino}imino-κ<i>N</i>)ethyl]pyridin-2-yl-κ<i>N</i>}ethylidene)-1-cyanohydrazinido-κ<i>N</i>^1^]copper(II) |
|---|---|
| Formula | C11 H11 Cu N7 S |
| Calculated formula | C11 H11 Cu N7 S |
| SMILES | [Cu]123N(N=C(c4[n]2c(C(=[N]3N=C(S1)N)C)ccc4)C)C#N |
| Title of publication | Partial conversion of thioamide into nitrile in a copper(II) complex of 2,6-diacetylpyridine bis(thiosemicarbazone), a drug prototype for Alzheimer's disease |
| Authors of publication | Vieira, Rafael P.; Thompson, John R.; Beraldo, Heloisa; Storr, Tim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| a | 7.2358 ± 0.0001 Å |
| b | 10.5895 ± 0.0002 Å |
| c | 17.2664 ± 0.0003 Å |
| α | 90° |
| β | 90.674 ± 0.0011° |
| γ | 90° |
| Cell volume | 1322.92 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019947.cif 2019947.hkl |
| 136367 | 2015-05-13 | cif/ hkl/ Adding structures of 2019947 via cif-deposit CGI script. |
2019947.cif 2019947.hkl |
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Users of the data should acknowledge the original authors of the
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