Information card for entry 7111831

Structure parameters

• Formula: C26 H B Cl F19
• Calculated formula: C26 H B Cl F19
• SMILES: c1(c(/C(=C/c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c(c(c(c1F)F)F)F)B(c1c(c(c(c(c1F)F)F)F)F)Cl
• 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: 11.2301 ± 0.0003 Å
• b: 17.6492 ± 0.0004 Å
• c: 15.5641 ± 0.0005 Å
• α: 90°
• β: 126.554 ± 0.002°
• γ: 90°
• Cell volume: 2478.04 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1271
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No