Information card for entry 7201523

Structure parameters

• Common name: 1,3-dimethylimidazolium methylsulfate (18-crown-6)
• Formula: C24 H48 N4 O14 S2
• Calculated formula: C24 H48 N4 O14 S2
• SMILES: c1n(cc[n+]1C)C.C1OCCOCCOCCOCCOCCOC1.O=S(=O)([O-])OC.c1n(cc[n+]1C)C.COS(=O)(=O)[O-]
• 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: 8.5511 ± 0.0018 Å
• b: 9.298 ± 0.002 Å
• c: 10.774 ± 0.003 Å
• α: 86.929 ± 0.018°
• β: 80.092 ± 0.018°
• γ: 82.061 ± 0.017°
• Cell volume: 835.4 ± 0.3 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: 0.0845
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No