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Information card for entry 2242707
Preview
| Coordinates | 2242707.cif |
|---|---|
| Structure factors | 2242707.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-4-nitrobenzenesulfonohydrazide |
|---|---|
| Formula | C13 H10 Cl N3 O4 S |
| Calculated formula | C13 H10 Cl N3 O4 S |
| SMILES | Clc1c(/C=N/NS(=O)(=O)c2ccc(N(=O)=O)cc2)cccc1 |
| Title of publication | Crystal structures and the Hirshfeld surface analysis of <i>(E)</i>-4-nitro-<i>N</i>'-(<i>o</i>-chloro, <i>o</i>- and <i>p</i>-methylbenzylidene)benzenesulfonohydrazides |
| Authors of publication | Salian, Akshatha R.; Foro, Sabine; Gowda, B. Thimme |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1710 - 1716 |
| a | 4.9498 ± 0.0006 Å |
| b | 22.34 ± 0.003 Å |
| c | 7.0003 ± 0.0009 Å |
| α | 90° |
| β | 104.4 ± 0.01° |
| γ | 90° |
| Cell volume | 749.76 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242707.cif 2242707.hkl |
| 211854 | 2018-11-08 | cif/ hkl/ Adding structures of 2242707, 2242708, 2242709 via cif-deposit CGI script. |
2242707.cif 2242707.hkl |
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Users of the data should acknowledge the original authors of the
structural data.