Information card for entry 4130849

Structure parameters

• Formula: C13 H15 B N2
• Calculated formula: C13 H15 B N2
• SMILES: [BH2]1[n]2c(CN1c1ccccc1)cccc2C
• 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: 22.7448 ± 0.0019 Å
• b: 6.433 ± 0.0005 Å
• c: 16.2309 ± 0.0013 Å
• α: 90°
• β: 105.714 ± 0.005°
• γ: 90°
• Cell volume: 2286.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No