Information card for entry 7201524

Structure parameters

• Common name: 1-butyl-3-methylimidazolium methylsulfate (18-crown-6)
• Formula: C30 H60 N4 O14 S2
• Calculated formula: C30 H60 N4 O14 S2
• SMILES: S(=O)(=O)([O-])OC.c1n(cc[n+]1CCCC)C.O1CCOCCOCCOCCOCCOCC1.S(=O)(=O)([O-])OC.c1n(cc[n+]1CCCC)C
• 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: 9.1227 ± 0.0011 Å
• b: 16.1877 ± 0.0014 Å
• c: 13.9387 ± 0.0016 Å
• α: 90°
• β: 98.028 ± 0.01°
• γ: 90°
• Cell volume: 2038.2 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No