Information card for entry 1575037

Structure parameters

• Formula: C43 H63 B N2 Zn
• Calculated formula: C43 H63 B N2 Zn
• Title of publication: Ligand non-innocence and an unusual σ-bond metathesis step enables catalytic borylation using 9-borabicyclo-[3.3.1]-nonane
• Authors of publication: Bisai, Milan Kumar; Łosiewicz, Justyna; Nichol, Gary S.; Dominey, Andrew P.; Thomas, Stephen P.; Macgregor, Stuart A.; Ingleson, Michael J.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9255 - 9263
• a: 12.7925 ± 0.0004 Å
• b: 24.0811 ± 0.0007 Å
• c: 13.5539 ± 0.0005 Å
• α: 90°
• β: 107.123 ± 0.002°
• γ: 90°
• Cell volume: 3990.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.041
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No