Information card for entry 7115344

Structure parameters

• Formula: C23 H31 B Cl N3
• Calculated formula: C23 H31 B Cl N3
• SMILES: B1(N(C(=NN1c1ccccc1)C(C)(C)C)c1c(C(C)C)cccc1C(C)C)Cl
• 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: 9.7748 ± 0.0016 Å
• b: 18.042 ± 0.004 Å
• c: 24.277 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4281.4 ± 1.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.1027
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No