Information card for entry 2244000

Structure parameters

• Chemical name: 1-[(Benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate
• Formula: C19 H35 N O4 S Si
• Calculated formula: C19 H35 N O4 S Si
• SMILES: S(=O)(=O)([O-])OCC.[Si](C[N+]1(CCCCC1)CC)(Cc1ccccc1)(C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate
• Authors of publication: Kirchhoff, Jan-Lukas; Koller, Stephan G.; Louven, Kathrin; Strohmann, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 8.4627 ± 0.0008 Å
• b: 12.8187 ± 0.0011 Å
• c: 10.3926 ± 0.0009 Å
• α: 90°
• β: 107.033 ± 0.003°
• γ: 90°
• Cell volume: 1077.95 ± 0.17 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes