Information card for entry 4132841

Structure parameters

• Formula: C47 H74 B2 N4
• Calculated formula: C47 H74 B2 N4
• SMILES: N1(C(=[B](B=2N(C(CC2(C)C)(C)C)c2c(C(C)C)cccc2C(C)C)=C2N(C)C(C)=C(N2C)C)C(C)(C)CC1(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: 9.953 ± 0.002 Å
• b: 11.3275 ± 0.0018 Å
• c: 20.749 ± 0.007 Å
• α: 100.758 ± 0.014°
• β: 92.964 ± 0.018°
• γ: 107.228 ± 0.017°
• Cell volume: 2180.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No