Information card for entry 1549336

Structure parameters

• Formula: C51.5 H72 B2 N4 O
• Calculated formula: C51.5 H72 B2 N4 O
• SMILES: O(C(=C)C)[B]([B]=C1N(CCN1c1c(CC)cccc1CC)c1c(CC)cccc1CC)=C1N(CCN1c1c(CC)cccc1CC)c1c(CC)cccc1CC.CCCCC
• Title of publication: Single and double activation of acetone by isolobal B[triple bond, length as m-dash]N and B[triple bond, length as m-dash]B triple bonds.
• Authors of publication: Böhnke, Julian; Brückner, Tobias; Hermann, Alexander; González-Belman, Oscar F; Arrowsmith, Merle; Jiménez-Halla, J Oscar C; Braunschweig, Holger
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5354 - 5359
• a: 10.756 ± 0.011 Å
• b: 12.715 ± 0.012 Å
• c: 18.183 ± 0.013 Å
• α: 81.15 ± 0.05°
• β: 87.75 ± 0.03°
• γ: 68.37 ± 0.04°
• Cell volume: 2284 ± 4 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: 0.1248
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1617
• 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: Yes
• Has Fobs: No