Information card for entry 1548265

Structure parameters

• Formula: C25 H29 B2 Cl2 N2 O2
• Calculated formula: C25 H29 B2 Cl2 N2 O2
• SMILES: Cl[B]1(C2OCC([N]=2[B](Cl)([N]2=C1OCC2(C)C)c1ccccc1)(C)C)c1ccccc1.c1ccccc1
• Title of publication: 1,3,2,5-Diazadiborinine featuring nucleophilic and electrophilic boron centres
• Authors of publication: Di Wu; Lingbing Kong; Yongxin Li; Rakesh Ganguly; Rei Kinjo
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7340
• a: 9.205 ± 0.003 Å
• b: 10.74 ± 0.003 Å
• c: 13.922 ± 0.004 Å
• α: 82.773 ± 0.009°
• β: 76.229 ± 0.009°
• γ: 74.293 ± 0.009°
• Cell volume: 1284.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.2137
• 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: Yes
• Has Fobs: No