Information card for entry 2312735

Structure parameters

• Common name: 3,4-Difluoroanilinium–di(methanesulfonyl)amidate–18-crown-6 (1/1)
• Chemical name: 3,4-Difluoroanilinium di(methanesulfonyl)amidate–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)
• Formula: C20 H36 F2 N2 O10 S2
• Calculated formula: C20 H36 F2 N2 O10 S2
• SMILES: C1COCCOCCOCCOCCOCCO1.c1(ccc(c(c1)F)F)[NH3+].CS(=O)(=O)N=S([O-])(=O)C
• Title of publication: Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.
• 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: 1
• a: 10.67269 ± 0.00015 Å
• b: 15.8882 ± 0.0002 Å
• c: 16.099 ± 0.0002 Å
• α: 90°
• β: 104.633 ± 0.0015°
• γ: 90°
• Cell volume: 2641.36 ± 0.06 ų
• Cell temperature: 300.2 ± 0.7 K
• Ambient diffraction temperature: 300.2 ± 0.7 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1242
• 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