Information card for entry 1572764

Structure parameters

• Formula: C44 H70 B Cl N2
• Calculated formula: C44 H70 B Cl N2
• Title of publication: Arene extrusion as an approach to reductive elimination at boron: Implication of carbene-ligated haloborylene as a transient reactive intermediate
• Authors of publication: Zhang, Chonghe; Gilliard, Robert J.; Cummins, Christopher
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 11.6102 ± 0.0004 Å
• b: 20.6129 ± 0.0008 Å
• c: 16.4977 ± 0.0005 Å
• α: 90°
• β: 95.399 ± 0.001°
• γ: 90°
• Cell volume: 3930.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0478
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No