Information card for entry 1548258

Structure parameters

• Formula: C22 H23 B2 F3 N4 O3 S
• Calculated formula: C22 H23 B2 F3 N4 O3 S
• SMILES: [B@@]1(C)(c2ccccc2)c2n(C)cc[n]2[B@@](c2n(C)cc[n]12)(c1ccccc1)OS(=O)(=O)C(F)(F)F.[B@]1(C)(c2ccccc2)c2n(C)cc[n]2[B@](c2n(C)cc[n]12)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• 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: 7.2251 ± 0.0007 Å
• b: 14.5333 ± 0.0012 Å
• c: 22.5468 ± 0.0019 Å
• α: 90°
• β: 91.921 ± 0.005°
• γ: 90°
• Cell volume: 2366.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1568
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No