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Information card for entry 2021532
Preview
| Coordinates | 2021532.cif |
|---|---|
| Structure factors | 2021532.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Benzyldimethyl{3-[(1-oxotetradecyl)amino]propyl}ammonium chloride monohydrate |
|---|---|
| Formula | C26 H49 Cl N2 O2 |
| Calculated formula | C26 H49 Cl N2 O2 |
| SMILES | [Cl-].O=C(NCCC[N+](C)(C)Cc1ccccc1)CCCCCCCCCCCCC.O |
| Title of publication | Interplay of noncovalent interactions in antiseptic quaternary ammonium surfactant Miramistin |
| Authors of publication | Dolgushin, Fedor M.; Goloveshkin, Alexander S.; Ananyev, Ivan V.; Osintseva, Svetlana V.; Torubaev, Yury V.; Krylov, Sergey S.; Golub, Alexandre S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 402 - 411 |
| a | 8.898 ± 0.0005 Å |
| b | 13.0356 ± 0.0008 Å |
| c | 46.455 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5388.4 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021532.cif 2021532.hkl |
| 214916 | 2019-05-03 | cif/ Updating files of 2021532 Original log message: Adding full bibliography for 2021532.cif. |
2021532.cif 2021532.hkl |
| 213999 | 2019-03-06 | cif/ hkl/ Adding structures of 2021532 via cif-deposit CGI script. |
2021532.cif 2021532.hkl |
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Users of the data should acknowledge the original authors of the
structural data.