Information card for entry 1577034

Structure parameters

• Formula: C47 H79 B11 N4 Si2
• Calculated formula: C47 H79 B11 N4 Si2
• Title of publication: Stepwise BN bond cleavage by isocyanides: access to the 3-azaborole structural motif
• Authors of publication: Xiang, Libo; Kwan, Ka Ho; Jing, Yi; Wang, Junyi; Matler, Alexander; Chen, Xuenian; Lin, Zhenyang; Ye, Qing
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 16.1104 ± 0.0002 Å
• b: 12.0324 ± 0.0001 Å
• c: 27.5466 ± 0.0003 Å
• α: 90°
• β: 94.311 ± 0.001°
• γ: 90°
• Cell volume: 5324.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No