Information card for entry 2312786

Structure parameters

• Common name: 4-Iodobenzylaminium di(methanesulfonyl)amidate–18-crown-6 (1/1)
• Chemical name: 4-Iodobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)
• Formula: C21 H39 I N2 O10 S2
• Calculated formula: C21 H39 I N2 O10 S2
• SMILES: Ic1ccc(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: 12.36861 ± 0.0001 Å
• b: 18.69927 ± 0.00011 Å
• c: 13.27057 ± 0.0001 Å
• α: 90°
• β: 111.316 ± 0.0009°
• γ: 90°
• Cell volume: 2859.31 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes