Information card for entry 4132843

Structure parameters

• Formula: C47 H76 B2 N4
• Calculated formula: C47 H76 B2 N4
• SMILES: N1(C(=B(=C2N(C(=C(N2C)C)C)C)BC2N(C(C)(C)CC2(C)C)c2c(C(C)C)cccc2C(C)C)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: 10.2712 ± 0.0015 Å
• b: 13.8992 ± 0.0018 Å
• c: 16.968 ± 0.002 Å
• α: 112.261 ± 0.004°
• β: 95.387 ± 0.005°
• γ: 95.049 ± 0.005°
• Cell volume: 2211.8 ± 0.5 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: 0.07
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No