Information card for entry 4127623

Structure parameters

• Formula: C66 H80 B4 N4 O4
• Calculated formula: C66 H80 B4 N4 O4
• SMILES: B1(Oc2ccccc2O1)[BH](=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cccc1C(C)C)C(C)C)[BH](B1Oc2ccccc2O1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
• Title of publication: Single and Double Hydroboration of B-B Triple Bonds and Convergent Routes to a Cationic Tetraborane.
• Authors of publication: Brückner, Tobias; Stennett, Tom E.; Heß, Merlin; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14898 - 14903
• a: 10.3336 ± 0.0004 Å
• b: 12.7293 ± 0.0005 Å
• c: 13.7552 ± 0.0006 Å
• α: 100.879 ± 0.002°
• β: 108.559 ± 0.002°
• γ: 113.05 ± 0.001°
• Cell volume: 1472.97 ± 0.11 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: 0.0523
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No