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Information card for entry 7034100
Preview
| Coordinates | 7034100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H40 Cl4 Cu4 N16 O2 S4 |
|---|---|
| Calculated formula | C44 H40 Cl4 Cu4 N16 O2 S4 |
| SMILES | C1(=N[N]2[Cu](S1)([S]1C(N)=N[N]3=Cc4[n](c5c(cc4)cccc5)[Cu]413[Cl][Cu]13([N](N=C(N)[S]3[Cu]35([N](=Cc6ccc7ccccc7[n]36)N=C(N)S5)Cl)=Cc3[n]1c1c(cc3)cccc1)[Cl]4)(Cl)[n]1c(C=2)ccc2ccccc12)N.O.O |
| Title of publication | Synthesis, X-ray structure and in vitro cytotoxicity studies of Cu(I/II) complexes of thiosemicarbazone: Special emphasis on their interactions with DNA |
| Authors of publication | Bhakat, Saswati; Chakraborty, Ayon; Dash, Subhashree Priyadarsini; Panda, Alok K.; Acharyya, Rama; Biswas, Ashis; Mukhopadhyay, Subhadip; Bhutia, Sujit; Crochet, Aurelien; Patil, Yogesh prakash; Nethaji, Munirathinam; Dinda, Rupam |
| Journal of publication | Dalton Trans. |
| Year of publication | 2015 |
| a | 8.9472 ± 0.0015 Å |
| b | 9.8129 ± 0.0016 Å |
| c | 14.928 ± 0.002 Å |
| α | 85.086 ± 0.003° |
| β | 72.973 ± 0.003° |
| γ | 80.782 ± 0.003° |
| Cell volume | 1236 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1261 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1738 |
| Weighted residual factors for all reflections included in the refinement | 0.1963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180047 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/41. |
7034100.cif |
| 132044 | 2015-02-19 | cif/ Adding structures of 7034097, 7034098, 7034099, 7034100 via cif-deposit CGI script. |
7034100.cif |
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Users of the data should acknowledge the original authors of the
structural data.