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Information card for entry 2240383
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| Coordinates | 2240383.cif |
|---|---|
| Structure factors | 2240383.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis[<i>S</i>-hexyl 3-(4-methylbenzylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]nickel(II) |
|---|---|
| Formula | C30 H42 N4 Ni S4 |
| Calculated formula | C30 H42 N4 Ni S4 |
| SMILES | [Ni]12([N](=Cc3ccc(C)cc3)N=C(S1)SCCCCCC)[N](=Cc1ccc(C)cc1)N=C(S2)SCCCCCC |
| Title of publication | Crystal structure of bis[<i>S</i>-hexyl 3-(4-methylbenzylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]nickel(II) |
| Authors of publication | Howlader, M. B. H.; Begum, M. S.; Sheikh, M. C.; Miyatake, R.; Zangrando, E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | m26 - m27 |
| a | 4.6738 ± 0.0003 Å |
| b | 10.5132 ± 0.0005 Å |
| c | 16.4789 ± 0.0008 Å |
| α | 86.522 ± 0.003° |
| β | 84.85 ± 0.003° |
| γ | 79.057 ± 0.003° |
| Cell volume | 791 ± 0.07 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0898 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.2006 |
| Weighted residual factors for all reflections included in the refinement | 0.2181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240383.cif 2240383.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240383.cif 2240383.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240383.cif 2240383.hkl |
| 129655 | 2015-01-15 | cif/ hkl/ Adding structures of 2240383 via cif-deposit CGI script. |
2240383.cif 2240383.hkl |
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Users of the data should acknowledge the original authors of the
structural data.