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Information card for entry 2021736
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| Coordinates | 2021736.cif |
|---|---|
| Structure factors | 2021736.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{(2<i>E</i>,4<i>E</i>,6<i>E</i>)-7-[4-(Dimethylamino)phenyl]hepta-2,4,6-trien-1-ylidene}malononitrile |
|---|---|
| Formula | C18 H17 N3 |
| Calculated formula | C18 H17 N3 |
| SMILES | N#CC(=C/C=C/C=C/C=C/c1ccc(N(C)C)cc1)C#N |
| Title of publication | Synthesis, crystal structure studies and solvatochromic behaviour of two 2-{5-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ylidene}malononitrile derivatives |
| Authors of publication | Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1175 - 1181 |
| a | 13.6175 ± 0.0016 Å |
| b | 11.6514 ± 0.0014 Å |
| c | 19.723 ± 0.002 Å |
| α | 90° |
| β | 104.121 ± 0.002° |
| γ | 90° |
| Cell volume | 3034.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217306 (current) | 2019-07-30 | cif/ hkl/ Adding structures of 2021735, 2021736 via cif-deposit CGI script. |
2021736.cif 2021736.hkl |
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Users of the data should acknowledge the original authors of the
structural data.