Information card for entry 1548259

Structure parameters

• Formula: C26 H33 B3 N4 O2
• Calculated formula: C26 H33 B3 N4 O2
• SMILES: [B@H]1(c2ccccc2)c2n(C)cc[n]2[B@](B2OC(C)(C)C(C)(C)O2)(c2n(C)cc[n]12)c1ccccc1.[B@@H]1(c2ccccc2)c2n(C)cc[n]2[B@@](B2OC(C)(C)C(C)(C)O2)(c2n(C)cc[n]12)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: 29.987 ± 0.003 Å
• b: 7.0147 ± 0.0007 Å
• c: 25.999 ± 0.003 Å
• α: 90°
• β: 110.164 ± 0.004°
• γ: 90°
• Cell volume: 5133.7 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No