Information card for entry 1548254

Structure parameters

• Formula: C31.5 H29 B2 Br N4
• Calculated formula: C31.5 H29 B2 Br N4
• SMILES: Brc1ccc(C2=C[B@]3([n]4c(n(cc4)C)[B@@]2([n]2c3n(C)cc2)c2ccccc2)c2ccccc2)cc1.c1(C)ccccc1.Brc1ccc(C2=C[B@@]3([n]4c(n(cc4)C)[B@]2([n]2c3n(C)cc2)c2ccccc2)c2ccccc2)cc1.c1(C)ccccc1
• 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: 7.4966 ± 0.0007 Å
• b: 14.1674 ± 0.0014 Å
• c: 26.033 ± 0.002 Å
• α: 90°
• β: 95.734 ± 0.003°
• γ: 90°
• Cell volume: 2751.1 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No