Information card for entry 4135075

Structure parameters

• Formula: C29 H19 B2 N
• Calculated formula: C29 H19 B2 N
• SMILES: N12B3c4c(c5c2c(cc(c5)C)c2c(B1c1c5c3cccc5ccc1)cccc2)cccc4
• Title of publication: BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction.
• Authors of publication: Scholz, Alexander Stefan; Massoth, Julian; Bursch, Markus; Mewes, Jan; Hetzke, Thilo; Wolf, Bernd; Bolte, Michael; Lerner, Hans-Wolfram; Grimme, Stefan; Wagner, Matthias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.7589 ± 0.0007 Å
• b: 14.0096 ± 0.0009 Å
• c: 20.7132 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3992.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No