Information card for entry 4130850

Structure parameters

• Formula: C20 H19 B N2 O2
• Calculated formula: C20 H19 B N2 O2
• SMILES: [BH]1(N(c2ccccc2)Cc2cccc(C)[n]12)OC(=O)c1ccccc1
• Title of publication: Reversible Aromaticity Transfer in a Bora-Cycle: Boron-Ligand Cooperation.
• Authors of publication: Gellrich, Urs; Diskin-Posner, Yael; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13307 - 13313
• a: 11.76794 ± 0.00009 Å
• b: 11.3623 ± 0.00009 Å
• c: 13.01027 ± 0.00009 Å
• α: 90°
• β: 104.026 ± 0.0008°
• γ: 90°
• Cell volume: 1687.75 ± 0.02 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No