Information card for entry 4066306

Structure parameters

• Formula: C32 H24 B F15 N2 O S
• Calculated formula: C32 H24 B F15 N2 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+](C)(C)c1ccc(cc1)N(C)C
• 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: 10.385 ± 0.009 Å
• b: 11.969 ± 0.009 Å
• c: 13.687 ± 0.011 Å
• α: 92.1 ± 0.04°
• β: 108.09 ± 0.04°
• γ: 95.89 ± 0.03°
• Cell volume: 1604 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1556
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No