Information card for entry 1548576

Structure parameters

• Chemical name: phenylboroxine complex with 4 equiv. benzylamine
• Formula: C46 H51 B3 N4 O3
• Calculated formula: C46 H51 B3 N4 O3
• SMILES: O1[B@](OB(O[B@@]1([NH2]Cc1ccccc1)c1ccccc1)c1ccccc1)([NH2]Cc1ccccc1)c1ccccc1.NCc1ccccc1.NCc1ccccc1.O1[B@@](OB(O[B@]1([NH2]Cc1ccccc1)c1ccccc1)c1ccccc1)([NH2]Cc1ccccc1)c1ccccc1.NCc1ccccc1.NCc1ccccc1
• 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: 21.212 ± 0.0009 Å
• b: 11.2705 ± 0.0005 Å
• c: 18.8494 ± 0.0008 Å
• α: 90°
• β: 114.886 ± 0.0016°
• γ: 90°
• Cell volume: 4087.9 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.074
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No