Information card for entry 7102324

Structure parameters

• Formula: C39 H34 B F10 O P
• Calculated formula: C39 H34 B F10 O P
• SMILES: [PH+](CC[B-](OCc1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Rapid intramolecular heterolytic dihydrogen activation by a four-membered heterocyclic phosphane-borane adduct.
• Authors of publication: Spies, Patrick; Erker, Gerhard; Kehr, Gerald; Bergander, Klaus; Fröhlich, Roland; Grimme, Stefan; Stephan, Douglas W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5072 - 5074
• a: 12.1089 ± 0.0008 Å
• b: 12.7662 ± 0.001 Å
• c: 12.8752 ± 0.0008 Å
• α: 104.669 ± 0.003°
• β: 100.577 ± 0.005°
• γ: 100.279 ± 0.003°
• Cell volume: 1839 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1207
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No