Information card for entry 1549333

Structure parameters

• Formula: C48 H57 B N2 O
• Calculated formula: C48 H57 B N2 O
• SMILES: O(C(=C)C)B(Nc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)N1C(C)(C)CCCC1(C)C
• 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: 12.799 ± 0.002 Å
• b: 13.808 ± 0.002 Å
• c: 13.844 ± 0.002 Å
• α: 64.938 ± 0.004°
• β: 70.414 ± 0.004°
• γ: 66.334 ± 0.004°
• Cell volume: 1989.3 ± 0.5 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: 0.0884
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No