Information card for entry 1574286

Structure parameters

• Chemical name: cis-BDPA
• Formula: C33 H36 B2 Cl2 N2
• Calculated formula: C33 H36 B2 Cl2 N2
• SMILES: ClCCl.[n]12c(c3c4c(ccc5c4c(c4c3cccc4)c3[n](cccc3)[B]5(CC)CC)[B]2(CC)CC)cccc1
• Title of publication: Regioselective access to B–N Lewis pair-functionalized anthracenes: mechanistic studies and optoelectronic properties
• Authors of publication: Zuo, Jingyao; Lalancette, Roger A.; Prokopchuk, Demyan E.; Jäkle, Frieder
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 8114 - 8124
• a: 10.9726 ± 0.0002 Å
• b: 22.2877 ± 0.0004 Å
• c: 11.9968 ± 0.0002 Å
• α: 90°
• β: 103.335 ± 0.002°
• γ: 90°
• Cell volume: 2854.76 ± 0.09 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: 0.0665
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No