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Information card for entry 1556897
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| Coordinates | 1556897.cif |
|---|---|
| Structure factors | 1556897.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(5-Methylthiophen-2-yl)-<i>N</i>-(4-nitrophenyl)methanimine |
|---|---|
| Formula | C12 H10 N2 O2 S |
| Calculated formula | C12 H10 N2 O2 S |
| SMILES | Cc1ccc(/C=N/c2ccc(cc2)N(=O)=O)s1 |
| Title of publication | (<i>E</i>)-1-(5-Methylthiophen-2-yl)-<i>N</i>-(4-nitrophenyl)methanimine |
| Authors of publication | Alicea-Velázquez, Nilda L.; Crundwell, Guy |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | x191601 |
| a | 13.5979 ± 0.0007 Å |
| b | 7.3148 ± 0.0003 Å |
| c | 12.5931 ± 0.0006 Å |
| α | 90° |
| β | 112.763 ± 0.005° |
| γ | 90° |
| Cell volume | 1155.02 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246425 (current) | 2020-01-01 | cif/ hkl/ Adding structures of 1556897 via cif-deposit CGI script. |
1556897.cif 1556897.hkl |
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Users of the data should acknowledge the original authors of the
structural data.