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Information card for entry 1544213
Preview
| Coordinates | 1544213.cif |
|---|---|
| Structure factors | 1544213.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium iodide |
|---|---|
| Formula | C18 H21 I N2 |
| Calculated formula | C18 H21 I N2 |
| SMILES | c1c[n+](ccc1/C=C/C=C/c1ccc(cc1)N(C)C)C.[I-] |
| Title of publication | 4-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium iodide |
| Authors of publication | John Sundaram, S.; Sagayaraj, P.; Antony Raj, A.; Dravida Thendral, E. R. A.; Usha, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161463 |
| a | 6.6659 ± 0.0004 Å |
| b | 7.4965 ± 0.0005 Å |
| c | 34.7364 ± 0.0017 Å |
| α | 90° |
| β | 94.7132 ± 0.0019° |
| γ | 90° |
| Cell volume | 1729.94 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.33 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544213.cif 1544213.hkl |
| 186803 | 2016-09-28 | cif/ hkl/ Adding structures of 1544213 via cif-deposit CGI script. |
1544213.cif 1544213.hkl |
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Users of the data should acknowledge the original authors of the
structural data.