Information card for entry 7111830

Structure parameters

• Chemical name: 1-bora-1-bromo-4,5,6,7-tetrafluoro-2,3-bis(pentafluorophenyl)indene
• Formula: C20 B Br F14
• Calculated formula: C20 B Br F14
• SMILES: BrB1c2c(c(F)c(c(F)c2F)F)C(=C1c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)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: 9.0742 ± 0.0003 Å
• b: 10.2272 ± 0.0004 Å
• c: 10.9121 ± 0.0003 Å
• α: 71.095 ± 0.002°
• β: 79.247 ± 0.002°
• γ: 84.755 ± 0.002°
• Cell volume: 940.71 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No