Information card for entry 4132842

Structure parameters

• Formula: C27 H44 B N3
• Calculated formula: C27 H44 B N3
• SMILES: N1(C(=[BH]=C2N(C)C(C)=C(N2C)C)C(C)(CC1(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: 9.284 ± 0.003 Å
• b: 10.496 ± 0.003 Å
• c: 13.51 ± 0.004 Å
• α: 85.852 ± 0.009°
• β: 89.48 ± 0.02°
• γ: 76.537 ± 0.009°
• Cell volume: 1276.9 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No