Information card for entry 4506150

Structure parameters

• Formula: C10 H17 F6 N3 O4 S2
• Calculated formula: C10 H17 F6 N3 O4 S2
• SMILES: [N+]12(CCN(CC1)CC2)CC.C(F)(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F
• Title of publication: Structural Studies on the Basic Ionic Liquid 1-Ethyl-1,4-diazabicyclo[2.2.2]octanium Bis(trifluoromethylsulfonyl)imide and Its Bromide Precursor
• Authors of publication: Lauw, Yansen; Rüther, Thomas; Horne, Michael D.; Wallwork, Kia S.; Skelton, Brian W.; Madsen, Ian C.; Rodopoulos, Theo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2803
• a: 8.8376 ± 0.0002 Å
• b: 12.9393 ± 0.0003 Å
• c: 14.6165 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1671.43 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No