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Information card for entry 2021735
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| Coordinates | 2021735.cif |
|---|---|
| Structure factors | 2021735.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{5-[4-(Dimethylamino)phenyl]penta-2,4-dien-1-ylidene}malononitrile |
|---|---|
| Formula | C16 H15 N3 |
| Calculated formula | C16 H15 N3 |
| SMILES | N#CC(=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 | 16.9417 ± 0.0003 Å |
| b | 7.45114 ± 0.00013 Å |
| c | 23.0287 ± 0.0004 Å |
| α | 90° |
| β | 104.983 ± 0.0018° |
| γ | 90° |
| Cell volume | 2808.2 ± 0.09 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2021735.cif 2021735.hkl |
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Users of the data should acknowledge the original authors of the
structural data.