Information card for entry 1548256

Structure parameters

• Formula: C20 H20 B2 Cl2 N4
• Calculated formula: C20 H20 B2 Cl2 N4
• SMILES: Cl[B@@]1([n]2c(n(cc2)C)[B@@](Cl)([n]2c1n(cc2)C)c1ccccc1)c1ccccc1
• Title of publication: Ambiphilic boron in 1,4,2,5-diazadiborinine
• Authors of publication: Baolin Wang; Yongxin Li; Rakesh Ganguly; Hajime Hirao; Rei Kinjo
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 11871
• a: 6.7243 ± 0.0002 Å
• b: 8.4506 ± 0.0004 Å
• c: 9.7798 ± 0.0004 Å
• α: 76.647 ± 0.003°
• β: 85.978 ± 0.002°
• γ: 66.7788 ± 0.0019°
• Cell volume: 496.77 ± 0.04 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0722
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No