Information card for entry 7111826

Structure parameters

• Common name: Perfluoroarylbenzoborole
• Chemical name: 4,5,6,7-tetrafluoro-1,2,3-tris(pentafluorophenyl)-1-boraindene
• Formula: C26 B F19
• Calculated formula: C26 B F19
• SMILES: Fc1c(F)c(F)c(C2=C(c3c(F)c(F)c(F)c(F)c3F)B(c3c(F)c(c(F)c(c23)F)F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• Title of publication: Hydrogen activation with perfluorinated organoboranes: 1,2,3-tris(pentafluorophenyl)-4,5,6,7-tetrafluoro-1-boraindene
• Authors of publication: Adrian Y. Houghton; Virve A. Karttunen; Warren E. Piers; Heikki M. Tuononen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1295
• a: 11.04 ± 0.0004 Å
• b: 8.872 ± 0.0003 Å
• c: 23.965 ± 0.0009 Å
• α: 90°
• β: 101.614 ± 0.001°
• γ: 90°
• Cell volume: 2299.24 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No