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Information card for entry 2020651
Preview
| Coordinates | 2020651.cif |
|---|---|
| Structure factors | 2020651.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>-Methyl-<i>N</i>'-(3-nitrobenzylidene)-2-(thiophen-2-yl)acetohydrazide |
|---|---|
| Formula | C14 H13 N3 O3 S |
| Calculated formula | C14 H13 N3 O3 S |
| SMILES | c1(cc(ccc1)N(=O)=O)/C=N/N(C)C(=O)Cc1cccs1 |
| Title of publication | Different weak interactions in the crystals of three isomeric (<i>E</i>)-<i>N</i>-methyl-<i>N</i>'-(nitrobenzylidene)-2-(thiophen-2-yl)acetohydrazides |
| Authors of publication | Cardoso, Laura N. F.; Noguiera, Thais C. M.; Kaiser, Carlos R.; Wardell, James L.; de Souza, Marcus V. N.; Lancaster, Shaun T.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1677 - 1682 |
| a | 5.6629 ± 0.0004 Å |
| b | 15.6864 ± 0.0011 Å |
| c | 15.2842 ± 0.0011 Å |
| α | 90° |
| β | 93.38 ± 0.0018° |
| γ | 90° |
| Cell volume | 1355.34 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189974 (current) | 2017-01-06 | cif/ Updating files of 2020650, 2020651, 2020652 Original log message: Adding full bibliography for 2020650--2020652.cif. |
2020651.cif 2020651.hkl |
| 187742 | 2016-11-02 | cif/ hkl/ Adding structures of 2020650, 2020651, 2020652 via cif-deposit CGI script. |
2020651.cif 2020651.hkl |
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Users of the data should acknowledge the original authors of the
structural data.