Information card for entry 1548253

Structure parameters

• Formula: C35 H32 B2 N4
• Calculated formula: C35 H32 B2 N4
• SMILES: [B@@]12(c3ccccc3)c3n(C)cc[n]3[B@](c3[n]2ccn3C)(C(C1=C)(c1ccccc1)c1ccccc1)c1ccccc1.[B@]12(c3ccccc3)c3n(C)cc[n]3[B@@](c3[n]2ccn3C)(C(C1=C)(c1ccccc1)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: 9.19 ± 0.001 Å
• b: 30.098 ± 0.003 Å
• c: 10.4179 ± 0.0011 Å
• α: 90°
• β: 102.688 ± 0.003°
• γ: 90°
• Cell volume: 2811.2 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No