Information card for entry 4067331

Structure parameters

• Chemical name: 2,2,6,6-Tetramethylpiperidinium tris(pentafluorophenyl)(thiophen-3-ylethynyl)borate
• Formula: C33 H23 B F15 N S
• Calculated formula: C32.9997 H22.9997 B F15 N S
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)C#Cc1ccsc1.C1(CCCC(C)(C)[NH2+]1)(C)C
• Title of publication: Activation of Terminal Alkynes by Frustrated Lewis Pairs
• Authors of publication: Jiang, Chunfang; Blacque, Olivier; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 125
• a: 11.0873 ± 0.0002 Å
• b: 12.1753 ± 0.0002 Å
• c: 12.7089 ± 0.0002 Å
• α: 100.776 ± 0.002°
• β: 101.541 ± 0.002°
• γ: 103.953 ± 0.002°
• Cell volume: 1580.61 ± 0.05 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No