Information card for entry 1548575

Structure parameters

• Chemical name: 3,4,5-trifluorophenylboroxine
• Formula: C18 H6 B3 F9 O3
• Calculated formula: C18 H6 B3 F9 O3
• SMILES: Fc1cc(cc(F)c1F)B1OB(OB(O1)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
• Title of publication: Mechanistic insights into boron-catalysed direct amidation reactions.
• Authors of publication: Arkhipenko, Sergey; Sabatini, Marco T.; Batsanov, Andrei S.; Karaluka, Valerija; Sheppard, Tom D.; Rzepa, Henry S.; Whiting, Andrew
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1058 - 1072
• a: 17.083 ± 0.004 Å
• b: 13.093 ± 0.003 Å
• c: 7.99 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1787.1 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No