Information card for entry 7041650

Structure parameters

• Chemical name: dichloro(perfluorophenyl(2-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)- phenyl)borate
• Formula: C21 H23 B Cl2 F5 N
• Calculated formula: C21 H23 B Cl2 F5 N
• SMILES: [B](Cl)(Cl)(c1ccccc1[NH+]1C(CCCC1(C)C)(C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Replacing C6F5 groups with Cl and H atoms in frustrated Lewis pairs: H2 additions and catalytic hydrogenations.
• Authors of publication: Chernichenko, K.; Kótai, B; Nieger, M.; Heikkinen, S.; Pápai, I; Repo, T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 2263 - 2269
• a: 14.123 ± 0.001 Å
• b: 15.558 ± 0.001 Å
• c: 19 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4174.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No