Information card for entry 2016780

Structure parameters

• Chemical name: 3,3'-di-<i>n</i>-butyl-1,1'-(1,4-phenylenedimethylene)di-1<i>H</i>-imidazolium bis(trifluoromethanesulfonate)
• Formula: C24 H32 F6 N4 O6 S2
• Calculated formula: C24 H32 F6 N4 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.n1(CCCC)cc[n+](c1)Cc1ccc(cc1)Cn1c[n+](cc1)CCCC
• Title of publication: Imidazolium-based ionic liquid salts: 3,3'-dimethyl-1,1'-(1,4-phenylenedimethylene)diimidazolium bis(tetrafluoroborate) and 3,3'-di-<i>n</i>-butyl-1,1'-(1,4-phenylenedimethylene)diimidazolium bis(trifluoromethanesulfonate)
• Authors of publication: Ganesan, Kilivelu; Alias, Yatimah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o478 - o480
• a: 10.3833 ± 0.0001 Å
• b: 12.047 ± 0.0002 Å
• c: 13.6933 ± 0.0002 Å
• α: 100.752 ± 0.001°
• β: 105.194 ± 0.001°
• γ: 111.97 ± 0.001°
• Cell volume: 1453.37 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes