Information card for entry 1548566

Structure parameters

• Chemical name: Bis-3,4,5-trifluorophenylborinic acid benzylamine complex
• Formula: C19 H14 B F6 N O
• Calculated formula: C19 H14 B F6 N O
• SMILES: Fc1cc(cc(F)c1F)[B](O)([NH2]Cc1ccccc1)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: 9.0343 ± 0.0001 Å
• b: 10.2063 ± 0.0002 Å
• c: 11.0348 ± 0.0002 Å
• α: 66.3381 ± 0.0018°
• β: 70.1856 ± 0.0017°
• γ: 78.1262 ± 0.0019°
• Cell volume: 873.89 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No