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Information card for entry 2019985
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| Coordinates | 2019985.cif |
|---|---|
| Structure factors | 2019985.hkl |
| Original IUCr paper | HTML |
| Common name | Benzil dihydrazone-<i>N</i>,<i>N</i>'-bis(3-chloro-1-formylbenzene) |
|---|---|
| Chemical name | 1-(3-Chlorobenzylidene)-2-{2-[2-(2-chlorobenzylidene)hydrazin-1-ylidene]-1,2-diphenylethylidene}hydrazine |
| Formula | C28 H20 Cl2 N4 |
| Calculated formula | C28 H20 Cl2 N4 |
| SMILES | c1ccccc1C(=NN=Cc1cc(ccc1)Cl)C(c1ccccc1)=NN=Cc1cc(ccc1)Cl |
| Title of publication | Experimental and theoretical studies of the products of addition‒elimination reactions between benzil dihydrazone and three isomeric chlorobenzaldehydes |
| Authors of publication | Liu, Yun-Na; Cheng, Shuang-Shuang; Wang, Chao; Xing, Dian-Xiang; Liu, Yun; Tan, Xue-Jie |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| a | 11.619 ± 0.004 Å |
| b | 23.173 ± 0.008 Å |
| c | 9.165 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2467.6 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 52 |
| Hermann-Mauguin space group symbol | P n n a |
| Hall space group symbol | -P 2a 2bc |
| Residual factor for all reflections | 0.1266 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| 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. |
2019985.cif 2019985.hkl |
| 139273 | 2015-06-17 | cif/ hkl/ Adding structures of 2019984, 2019985, 2019986 via cif-deposit CGI script. |
2019985.cif 2019985.hkl |
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Users of the data should acknowledge the original authors of the
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