Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021532
Preview
Coordinates | 2021532.cif |
---|---|
Structure factors | 2021532.hkl |
Original IUCr paper | HTML |
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 |
---|---|---|---|
214916 (current) | 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 |
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.