Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241070
Preview
| Coordinates | 2241070.cif |
|---|---|
| Structure factors | 2241070.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>-(6,6-Diphenylhex-5-en-1-yl)-<i>N</i>-iodomethyl-<i>N</i>,<i>N</i>-dimethylammonium iodide |
|---|---|
| Formula | C21 H27 I2 N |
| Calculated formula | C21 H27 I2 N |
| SMILES | C(CCCC=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 | 8.9423 ± 0.0012 Å |
| b | 24.058 ± 0.003 Å |
| c | 10.3749 ± 0.0013 Å |
| α | 90° |
| β | 103.656 ± 0.003° |
| γ | 90° |
| Cell volume | 2168.9 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0864 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241070.cif 2241070.hkl |
| 158324 | 2015-09-26 | cif/ hkl/ Adding structures of 2241068, 2241069, 2241070 via cif-deposit CGI script. |
2241070.cif 2241070.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.