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Information card for entry 2241068
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| Coordinates | 2241068.cif |
|---|---|
| Structure factors | 2241068.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4,4-Diphenylbut-3-en-1-yl)-<i>N</i>-iodomethyl-<i>N</i>,<i>N</i>-dimethylammonium iodide |
|---|---|
| Formula | C19 H23 I2 N |
| Calculated formula | C19 H23 I2 N |
| SMILES | C(CC=C(c1ccccc1)c1ccccc1)[N+](CI)(C)C.[I-] |
| Title of publication | Crystal structures of three new <i>N</i>-halomethylated quaternary ammonium salts |
| Authors of publication | Múnera-Orozco, Carolina; Ocampo-Cardona, Rogelio; Cedeño, David L.; Toscano, Rubén A.; Ríos-Vásquez, Luz Amalia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1230 - 1235 |
| a | 7.9254 ± 0.0002 Å |
| b | 13.6161 ± 0.0003 Å |
| c | 9.4632 ± 0.0002 Å |
| α | 90° |
| β | 103.32 ± 0.001° |
| γ | 90° |
| Cell volume | 993.73 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0178 |
| Residual factor for significantly intense reflections | 0.0172 |
| Weighted residual factors for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.0383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241068.cif 2241068.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241068.cif 2241068.hkl |
| 158324 | 2015-09-26 | cif/ hkl/ Adding structures of 2241068, 2241069, 2241070 via cif-deposit CGI script. |
2241068.cif 2241068.hkl |
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Users of the data should acknowledge the original authors of the
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