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Information card for entry 2019993
Preview
| Coordinates | 2019993.cif |
|---|---|
| Structure factors | 2019993.hkl |
| Original IUCr paper | HTML |
| Chemical name | {(1<i>E</i>,1'<i>E</i>,2<i>E</i>,2'<i>E</i>)-<i>N</i>,<i>N</i>'-(Ethane-1,2-\ diyl)bis[3-(2-nitrophenyl)prop-2-en-1-imine]-\ κ^2^<i>N</i>,<i>N</i>'}(thiocyanato-κ<i>N</i>)(triphenylphosphane-\ κ<i>P</i>)copper(I)] |
|---|---|
| Formula | C39 H33 Cu N5 O4 P S |
| Calculated formula | C39 H33 Cu N5 O4 P S |
| SMILES | [Cu]1([N](=C/C=C/c2c(N(=O)=O)cccc2)CC[N]1=C/C=C/c1ccccc1N(=O)=O)([P](c1ccccc1)(c1ccccc1)c1ccccc1)N=C=S |
| Title of publication | Synthesis, characterization and crystal structures of the bidentate Schiff base <i>N</i>,<i>N</i>'-bis(2-nitrocinnamaldehyde)ethylenediamine and its complex with CuNCS and triphenylphosphane |
| Authors of publication | Clegg, William; Harrington, Ross W.; Barati, Kazem; Habibi, Mohammad Hossein; Montazerozohori, Morteza; Lalegani, Arash |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| a | 9.1038 ± 0.0008 Å |
| b | 13.8186 ± 0.0012 Å |
| c | 15.2972 ± 0.0014 Å |
| α | 104.783 ± 0.0014° |
| β | 102.678 ± 0.0014° |
| γ | 91.3 ± 0.0014° |
| Cell volume | 1809 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0687 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.346 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2019993.cif 2019993.hkl |
| 139368 | 2015-06-19 | cif/ hkl/ Adding structures of 2019992, 2019993 via cif-deposit CGI script. |
2019993.cif 2019993.hkl |
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Users of the data should acknowledge the original authors of the
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