Information card for entry 1548574

Structure parameters

• Chemical name: 3,4,5-Trifluorophenylboroxine ‒ benzylamine complex
• Formula: C25 H15 B3 F9 N O3
• Calculated formula: C25 H15 B3 F9 N O3
• SMILES: Fc1cc(cc(F)c1F)[B]1(OB(OB(O1)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1)[NH2]Cc1ccccc1
• 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: 10.372 ± 0.0005 Å
• b: 11.1795 ± 0.0005 Å
• c: 12.3123 ± 0.0006 Å
• α: 106.545 ± 0.0014°
• β: 111.492 ± 0.0014°
• γ: 96.8493 ± 0.0015°
• Cell volume: 1232.74 ± 0.1 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: 0.0432
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No