Information card for entry 7225089

Structure parameters

• Formula: C12 H20 B F7 N2 S
• Calculated formula: C12 H20 B F7 N2 S
• SMILES: S(c1n(c(c([n+]1C(C)C)C)C)C(C)C)C(F)(F)F.[B](F)(F)(F)[F-]
• Title of publication: Activity of N,N′-dialkyl-2-trifluoromethylthioimidazolium salts as phase-transfer catalyst for the alkylation of active methylene compounds
• Authors of publication: Mizuta, Satoshi; Kitamura, Kanami; Nishi, Kodai; Hashimoto, Ryo; Usui, Toshiya; Chiba, Kenya
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 49
• Pages of publication: 43159
• a: 7.926 ± 0.002 Å
• b: 15.738 ± 0.005 Å
• c: 13.422 ± 0.004 Å
• α: 90°
• β: 100.404 ± 0.003°
• γ: 90°
• Cell volume: 1646.7 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No