Information card for entry 7115346

Structure parameters

• Formula: C23 H32 Al B Cl3 N3 O
• Calculated formula: C23 H32 Al B Cl3 N3 O
• SMILES: [Al](Cl)(Cl)(Cl)OB1N(C(=[NH+]N1c1ccccc1)C(C)(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: 1,2,4,3-Triazaborole-based neutral oxoborane stabilized by a Lewis acid
• Authors of publication: Ying Kai Loh; Che Chang Chong; Rakesh Ganguly; Yongxin Li; Dragoslav Vidovic; Rei Kinjo
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8561
• a: 9.7657 ± 0.0012 Å
• b: 17.593 ± 0.002 Å
• c: 16.2032 ± 0.0018 Å
• α: 90°
• β: 106.333 ± 0.003°
• γ: 90°
• Cell volume: 2671.5 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No