Information card for entry 2021532

Structure parameters

• 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 ų
• 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