Information card for entry 7201526

Structure parameters

• Common name: 1-ethyl-3-methylimidazolium methanesulfanate (18-crown-6)
• Formula: C26 H52 N4 O12 S2
• Calculated formula: C26 H52 N4 O12 S2
• SMILES: S(=O)(=O)(C)[O-].c1n(cc[n+]1C)CC.O1CCOCCOCCOCCOCCOCC1.S(=O)(=O)(C)[O-].c1n(cc[n+]1C)CC
• Title of publication: Crown-ether enclosure generated by ionic liquid components—synthesis, crystal structure and Raman spectra of compounds of imidazolium based salts and 18-crown-6
• Authors of publication: Gjikaj, Mimoza; Brockner, Wolfgang; Namyslo, Jan; Adam, Arnold
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 103
• a: 8.751 ± 0.005 Å
• b: 9.126 ± 0.004 Å
• c: 11.357 ± 0.006 Å
• α: 97.26 ± 0.04°
• β: 97.99 ± 0.04°
• γ: 97.76 ± 0.04°
• Cell volume: 880.2 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No