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Information card for entry 2240787
Preview
| Coordinates | 2240787.cif |
|---|---|
| Structure factors | 2240787.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis{<i>S</i>-hexyl 3-[4-(dimethylamino)benzylidene]dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>}copper(II) |
|---|---|
| Formula | C32 H48 Cu N6 S4 |
| Calculated formula | C32 H48 Cu N6 S4 |
| SMILES | N1=C(S[Cu]2([N]1=Cc1ccc(cc1)N(C)C)[N](=Cc1ccc(cc1)N(C)C)N=C(S2)SCCCCCC)SCCCCCC |
| Title of publication | Crystal structure of bis{<i>S</i>-hexyl 3-[4-(dimethylamino)benzylidene]dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>}copper(II) |
| Authors of publication | Zangrando, E.; Begum, M. S.; Miyatake, R.; Sheikh, M. C.; Hossain, Md. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 706 - 708 |
| a | 15.0457 ± 0.0004 Å |
| b | 5.23947 ± 0.0001 Å |
| c | 22.1944 ± 0.0005 Å |
| α | 90° |
| β | 95.7007 ± 0.0007° |
| γ | 90° |
| Cell volume | 1740.96 ± 0.07 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240787.cif 2240787.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240787.cif 2240787.hkl |
| 137446 | 2015-05-28 | cif/ hkl/ Adding structures of 2240787 via cif-deposit CGI script. |
2240787.cif 2240787.hkl |
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Users of the data should acknowledge the original authors of the
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