Information card for entry 2312761

Structure parameters

• Chemical name: Benzylammonium (methanesulfonyl)(trifluoromethylsulfonyl)azanide–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)
• Formula: C21 H37 F3 N2 O10 S2
• Calculated formula: C21 H37 F3 N2 O10 S2
• SMILES: S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C.O1CCOCCOCCOCCOCCOCC1.[NH3+]Cc1ccccc1
• Title of publication: Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly.
• Authors of publication: Zhang, Yao; Wang, Yan Juan; 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 3
• Pages of publication: 140 - 145
• a: 8.23545 ± 0.00013 Å
• b: 16.4434 ± 0.0002 Å
• c: 10.5833 ± 0.00014 Å
• α: 90°
• β: 105.433 ± 0.0015°
• γ: 90°
• Cell volume: 1381.5 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0359
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes