Information card for entry 1548267

Structure parameters

• Formula: C78 H83 B4 F11 N4 O10 S2
• Calculated formula: C78 H83 B4 F11 N4 O10 S2
• 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: 10.8994 ± 0.001 Å
• b: 13.3303 ± 0.0014 Å
• c: 14.0182 ± 0.0013 Å
• α: 98.334 ± 0.004°
• β: 90.656 ± 0.004°
• γ: 109.608 ± 0.004°
• Cell volume: 1894.4 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.171
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No