Information card for entry 2312785

Structure parameters

• Common name: 4-Bromobenzylaminium di(methanesulfonyl)amidate–18-crown-6 (1/1)
• Chemical name: 4-Bromobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)
• Formula: C21 H39 Br N2 O10 S2
• Calculated formula: C21 H39 Br N2 O10 S2
• SMILES: Brc1ccc(C[NH3+])cc1.S(=O)(=O)(N=S([O-])(=O)C)C.O1CCOCCOCCOCCOCCOCC1
• Title of publication: Halogen-substituted benzylamine crown ether inclusion complexes.
• Authors of publication: Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 224 - 229
• a: 11.0239 ± 0.0001 Å
• b: 17.6926 ± 0.0001 Å
• c: 15.1608 ± 0.0002 Å
• α: 90°
• β: 105.659 ± 0.001°
• γ: 90°
• Cell volume: 2847.24 ± 0.05 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes