Information card for entry 1548578

Structure parameters

• Chemical name: phenylboroxine complex with 2 equiv. benzylamine
• Formula: C32 H33 B3 N2 O3
• Calculated formula: C32 H33 B3 N2 O3
• SMILES: O1[B](OB(OB1c1ccccc1)c1ccccc1)([NH2]Cc1ccccc1)c1ccccc1.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: 11.2396 ± 0.0004 Å
• b: 15.2054 ± 0.0006 Å
• c: 17.9361 ± 0.0007 Å
• α: 89.7333 ± 0.0016°
• β: 72.0196 ± 0.0015°
• γ: 84.3291 ± 0.0017°
• Cell volume: 2900.27 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No