Information card for entry 4135069

Structure parameters

• Formula: C28 H30 B2
• Calculated formula: C28 H30 B2
• SMILES: [B]123([B]([H]1)([H]2)(c1c2c3cccc2ccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 8.0114 ± 0.0004 Å
• b: 20.4702 ± 0.001 Å
• c: 14.6659 ± 0.0007 Å
• α: 90°
• β: 102.299 ± 0.004°
• γ: 90°
• Cell volume: 2349.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No