Information card for entry 4135067

Structure parameters

• Formula: C10 H10 B2
• Calculated formula: C10 H10 B2
• SMILES: [BH]123[BH]([H]1)([H]2)c1c2c3cccc2ccc1
• 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: 7.0969 ± 0.0005 Å
• b: 8.5411 ± 0.0006 Å
• c: 14.8555 ± 0.0011 Å
• α: 91.182 ± 0.006°
• β: 103.436 ± 0.006°
• γ: 97.147 ± 0.006°
• Cell volume: 867.87 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No