Information card for entry 4066307

Structure parameters

• Formula: C35 H22 B Br F15 N O S
• Calculated formula: C35 H22 B Br F15 N O S
• SMILES: [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)OCCSCC[n+]1c(cccc1C)C.Brc1ccccc1
• Title of publication: Frustrated Lewis Pairs and Ring-Opening of THF, Dioxane, and Thioxane†
• Authors of publication: Birkmann, Birgit; Voss, Tanja; Geier, Stephen J.; Ullrich, Matthias; Kehr, Gerald; Erker, Gerhard; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5310
• a: 12.5351 ± 0.0003 Å
• b: 28.6052 ± 0.0006 Å
• c: 10.0729 ± 0.0002 Å
• α: 90°
• β: 106.328 ± 0.001°
• γ: 90°
• Cell volume: 3466.16 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No