Information card for entry 1573847

Structure parameters

• Formula: C23 H21 B3 N2 O3
• Calculated formula: C23 H21 B3 N2 O3
• SMILES: [n]1(c(N)cccc1)[B]1(OB(OB(c2ccccc2)O1)c1ccccc1)c1ccccc1
• Title of publication: Borate-catalysed direct amidation reactions of coordinating substrates.
• Authors of publication: Procter, Richard J.; Alamillo-Ferrer, Carla; Shabbir, Usman; Britton, Phyllida; Bučar, Dejan-Krešimir; Dumon, Alexandre S.; Rzepa, Henry S.; Burés, Jordi; Whiting, Andrew; Sheppard, Tom D.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 4718 - 4724
• a: 6.81856 ± 0.00004 Å
• b: 18.79523 ± 0.00011 Å
• c: 32.85532 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4210.62 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No