Information card for entry 4132846

Structure parameters

• Formula: C60 H92 B2 N6
• Calculated formula: C60 H92 B2 N6
• SMILES: N1(C(=[B]([B](=C2N(C(CC2(C)C)(C)C)c2c(C(C)C)cccc2C(C)C)=C2N(C)C(C)=C(N2C)C)=C2N(C(=C(N2C)C)C)C)C(CC1(C)C)(C)C)c1c(C(C)C)cccc1C(C)C.c1ccccc1
• 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: 11.7 ± 0.006 Å
• b: 29.459 ± 0.015 Å
• c: 15.953 ± 0.005 Å
• α: 90°
• β: 92.18 ± 0.03°
• γ: 90°
• Cell volume: 5495 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No