Information card for entry 4126808

Structure parameters

• Formula: C50 H38 B2 N2 O2
• Calculated formula: C50 H38 B2 N2 O2
• SMILES: [B]1([n]2c(cccc2C)[C@]23OO[C@@]4(c5cccc1c25)c1[n]([B](c2c4c3ccc2)(c2ccccc2)c2ccccc2)c(ccc1)C)(c1ccccc1)c1ccccc1.[B]1([n]2c(cccc2C)[C@@]23OO[C@]4(c5cccc1c25)c1[n]([B](c2c4c3ccc2)(c2ccccc2)c2ccccc2)c(ccc1)C)(c1ccccc1)c1ccccc1
• Title of publication: B-N Lewis Pair Functionalization of Anthracene: Structural Dynamics, Optoelectronic Properties, and O2 Sensitization.
• Authors of publication: Liu, Kanglei; Lalancette, Roger A.; Jäkle, Frieder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 20.978 ± 0.0005 Å
• b: 22.2093 ± 0.0005 Å
• c: 30.0446 ± 0.0007 Å
• α: 90°
• β: 105.289 ± 0.001°
• γ: 90°
• Cell volume: 13502.6 ± 0.5 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: 0.1607
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No