Information card for entry 4066294

Structure parameters

• Formula: C30 H30 B F12 O P
• Calculated formula: C30 H30 B F12 O P
• SMILES: [B](c1c(c(cc(c1F)F)F)F)(c1c(c(cc(c1F)F)F)F)(c1c(c(cc(c1F)F)F)F)OCCCC[PH+](C(C)(C)C)C(C)(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: 9.1959 ± 0.0006 Å
• b: 15.6009 ± 0.001 Å
• c: 20.3479 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2919.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No