Information card for entry 1548262

Structure parameters

• Formula: C21 H20 B2 N4 O2
• Calculated formula: C21 H20 B2 N4 O2
• SMILES: O1C(=O)[B@]2([n]3c(n(C)cc3)[B@@]1([n]1c2n(C)cc1)c1ccccc1)c1ccccc1.O1C(=O)[B@@]2([n]3c(n(C)cc3)[B@]1([n]1c2n(C)cc1)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: 15.071 ± 0.005 Å
• b: 8.378 ± 0.003 Å
• c: 14.966 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1889.7 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2159
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No