Information card for entry 1549334

Structure parameters

• Formula: C43 H68 B2 N2 O
• Calculated formula: C43 H68 B2 N2 O
• SMILES: O1[B]2([H][B]2(C=C1C)C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C1=[N+](C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(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: 9.499 ± 0.004 Å
• b: 22.755 ± 0.007 Å
• c: 19.041 ± 0.006 Å
• α: 90°
• β: 91.58 ± 0.03°
• γ: 90°
• Cell volume: 4114 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No