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Information card for entry 1550846
Preview
| Coordinates | 1550846.cif |
|---|---|
| Structure factors | 1550846.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>-(3,4-Dimethylphenyl)-1-[5-(phenylethynyl)thiophen-2-yl]methanimine |
|---|---|
| Formula | C21 H17 N S |
| Calculated formula | C21 H17 N S |
| SMILES | c1ccccc1C#Cc1ccc(/C=N/c2cc(c(cc2)C)C)s1 |
| Title of publication | (<i>E</i>)-<i>N</i>-(3,4-Dimethylphenyl)-1-[5-(phenylethynyl)thiophen-2-yl]methanimine |
| Authors of publication | Crundwell, Guy; Crundwell, Hugh Ian |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | x190363 |
| a | 5.9435 ± 0.0003 Å |
| b | 22.7785 ± 0.0007 Å |
| c | 15.091 ± 0.0009 Å |
| α | 90° |
| β | 124.087 ± 0.008° |
| γ | 90° |
| Cell volume | 1692.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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 |
|---|---|---|---|
| 214507 (current) | 2019-04-05 | cif/ hkl/ Adding structures of 1550846 via cif-deposit CGI script. |
1550846.cif 1550846.hkl |
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Users of the data should acknowledge the original authors of the
structural data.