Information card for entry 4066296

Structure parameters

• Formula: C31 H21 B F15 N O
• Calculated formula: C31 H21 B F15 N O
• 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)OCCCC[N+](C)(C)Cc1ccccc1
• 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: 10.3639 ± 0.0009 Å
• b: 18.5069 ± 0.0015 Å
• c: 15.0807 ± 0.001 Å
• α: 90°
• β: 92.054 ± 0.004°
• γ: 90°
• Cell volume: 2890.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0878
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No