Information card for entry 2018484

Structure parameters

• Common name: tris(pentafluorophenyl)boroxine
• Chemical name: 2,4,6-(pentafluorophenyl)-1,3,5,2,4,6-trioxatriborinane
• Formula: C18 B3 F15 O3
• Calculated formula: C18 B3 F15 O3
• SMILES: Fc1c(B2OB(OB(O2)c2c(F)c(F)c(c(c2F)F)F)c2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F
• Title of publication: Analysis of geometric parameters and packing considerations for triphenylboroxine derivatives, with tris(pentafluorophenyl)boroxine as an example
• Authors of publication: Tillmann, Jan; Lerner, Hans-Wolfram; Sinke, Tanja; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o204 - o208
• a: 16.825 ± 0.002 Å
• b: 13.181 ± 0.0013 Å
• c: 8.1049 ± 0.0012 Å
• α: 90°
• β: 92.846 ± 0.012°
• γ: 90°
• Cell volume: 1795.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes