Information card for entry 4128692

Structure parameters

• Formula: C34 H38 B2 N2
• Calculated formula: C34 H38 B2 N2
• SMILES: [n]12c(c3c4c(c5c6[n](cccc6C)[B](c6c5c3ccc6)(CC)CC)cccc4[B]2(CC)CC)c(C)ccc1
• Title of publication: Tuning the Structure and Electronic Properties of B-N Fused Dipyridylanthracene and Implications on the Self-Sensitized Reactivity with Singlet Oxygen.
• Authors of publication: Liu, Kanglei; Lalancette, Roger A.; Jäkle, Frieder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 18
• Pages of publication: 7453 - 7462
• a: 11.8361 ± 0.0002 Å
• b: 17.0449 ± 0.0003 Å
• c: 13.5799 ± 0.0002 Å
• α: 90°
• β: 94.612 ± 0.001°
• γ: 90°
• Cell volume: 2730.81 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No