Information card for entry 1577033

Structure parameters

• Formula: C48.55 H79.37 B11 Ca N6.73 O1.27 Si2
• Calculated formula: C48.548 H79.37 B11 Ca N6.726 O1.274 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: 11.2865 ± 0.0002 Å
• b: 13.2089 ± 0.0002 Å
• c: 22.3633 ± 0.0002 Å
• α: 91.624 ± 0.001°
• β: 90.635 ± 0.001°
• γ: 108.444 ± 0.001°
• Cell volume: 3160.74 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• 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: Yes
• Has Fobs: No