Information card for entry 2227018

Structure parameters

• Common name: (18-Crown-6)(trifluoromethanesulfonato)sodium
• Chemical name: (1,4,7,10,13,16-hexaoxacyclooctadecane)(trifluoromethanesulfonato)sodium
• Formula: C13 H24 F3 Na O9 S
• Calculated formula: C13 H24 F3 Na O9 S
• SMILES: S(=O)(=O)(O[Na]1234[O]5CC[O]1CC[O]2CCOCC[O]3CC[O]4CC5)C(F)(F)F
• Title of publication: (18-Crown-6)(trifluoromethanesulfonato)sodium
• Authors of publication: Phan, Hien Ngoc; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m893
• a: 9.4455 ± 0.0009 Å
• b: 15.1723 ± 0.0012 Å
• c: 14.0597 ± 0.0014 Å
• α: 90°
• β: 100.828 ± 0.008°
• γ: 90°
• Cell volume: 1979 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0623
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes