Information card for entry 7715953

Structure parameters

• Chemical name: 3-butyl-2,4,5-trifluoro-N,N-dimethylbenzenaminiumtetrakis(perfluorophenyl)borate
• Formula: C35 H16 B F23 N2
• Calculated formula: C35 H16 B F23 N2
• SMILES: c1(c(F)c(c(F)c(F)n1)CCCC)[NH+](C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: On the mechanism of sp² C-H borylation using <i>ortho-N</i>-substituted pyridinium cations.
• Authors of publication: Slesarchuk, Nikita; Ma, Enlu; Miranda-Pizarro, Juan; Heikkinen, Sami; Schollmeyer, Dieter; Nieger, Martin; Vasko, Petra; Repo, Timo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9590 - 9595
• a: 20.8363 ± 0.0009 Å
• b: 11.7036 ± 0.0004 Å
• c: 14.1501 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3450.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No