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Information card for entry 1529406
Preview
| Coordinates | 1529406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-cetyl-N,N-di(2-hydroxyethyl)methylammonium bromide |
|---|---|
| Formula | C21 H46 Br N O2 |
| Calculated formula | C21 H46 Br N O2 |
| SMILES | [Br-].[N+](CCO)(CCCCCCCCCCCCCCCC)(CCO)C |
| Title of publication | The role of hydroxyethyl groups in the construction of wormlike micelles in the system of quaternary ammonium surfactant and sodium salicylate. |
| Authors of publication | Dai, Caili; Wu, Xuepeng; Li, Weitao; You, Qin; Zhao, Mingwei; Du, Mingyong; Liu, Yifei; Li, Yuyang |
| Journal of publication | Soft matter |
| Year of publication | 2015 |
| Journal volume | 11 |
| Journal issue | 39 |
| Pages of publication | 7817 - 7826 |
| a | 22.8075 ± 0.0016 Å |
| b | 7.3222 ± 0.0006 Å |
| c | 14.4685 ± 0.0007 Å |
| α | 90° |
| β | 94.765 ± 0.006° |
| γ | 90° |
| Cell volume | 2407.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1114 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1738 |
| Weighted residual factors for all reflections included in the refinement | 0.2553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.288 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529406.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529406.cif |
| 162243 | 2015-10-09 | cif/ Updating files of 1529406 Original log message: Adding full bibliography for 1529406.cif. |
1529406.cif |
| 153495 | 2015-08-18 | cif/ Adding structures of 1529406 via cif-deposit CGI script. |
1529406.cif |
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