Information card for entry 4134419

Structure parameters

• Formula: C37 H50 B F6 N3
• Calculated formula: C37 H50 B F6 N3
• SMILES: B(=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=C1N(C=CN1C(C)C)C(C)C
• Title of publication: Trapping of a Borirane Intermediate in the Reductive Coupling of an Arylborane to a Diborene.
• Authors of publication: Hermann, Alexander; Arrowsmith, Merle; Trujillo-Gonzalez, Daniel E; Jiménez-Halla, J Oscar C; Vargas, Alfredo; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5562 - 5567
• a: 11.5551 ± 0.0019 Å
• b: 12.353 ± 0.003 Å
• c: 13.32 ± 0.003 Å
• α: 85.773 ± 0.016°
• β: 69.85 ± 0.01°
• γ: 81.738 ± 0.013°
• Cell volume: 1765.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No