Information card for entry 4132844

Structure parameters

• Formula: C48 H74 B2 N4 O
• Calculated formula: C48 H74 B2 N4 O
• SMILES: [O]#C[B]([B](=C1N(C(CC1(C)C)(C)C)c1c(C(C)C)cccc1C(C)C)=C1N(C)C(C)=C(N1C)C)=C1N(C(CC1(C)C)(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Reactivity Enhancement of a Zerovalent Diboron Compound by Desymmetrization.
• Authors of publication: Böhnke, Julian; Arrowsmith, Merle; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 32
• Pages of publication: 10368 - 10373
• a: 10.071 ± 0.006 Å
• b: 11.638 ± 0.006 Å
• c: 20.934 ± 0.013 Å
• α: 75.374 ± 0.018°
• β: 87.833 ± 0.017°
• γ: 71.33 ± 0.02°
• Cell volume: 2247 ± 2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No