Information card for entry 4132845

Structure parameters

• Formula: C47 H74 B2 N4
• Calculated formula: C47 H74 B2 N4
• SMILES: N1(C2=[B](B(C[C@]2(C)CC1(C)C)[C@@H]1N(c2c(C(C)C)cccc2C(C)C)C(C)(C)CC1(C)C)=C1N(C)C(C)=C(N1C)C)c1c(C(C)C)cccc1C(C)C.N1(C2=[B](B(C[C@@]2(C)CC1(C)C)[C@H]1N(c2c(C(C)C)cccc2C(C)C)C(C)(C)CC1(C)C)=C1N(C)C(C)=C(N1C)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: 9.589 ± 0.005 Å
• b: 26.28 ± 0.014 Å
• c: 17.416 ± 0.018 Å
• α: 90°
• β: 95.42 ± 0.05°
• γ: 90°
• Cell volume: 4369 ± 6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No