Information card for entry 4135074

Structure parameters

• Formula: C29 H21 B2 Br2 N
• Calculated formula: C29 H21 B2 Br2 N
• SMILES: Brc1c(c2c(N3Bc4c5c(cccc5B3)ccc4)c(cc(c2)C)c2c(Br)cccc2)cccc1
• 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: 11.4624 ± 0.0006 Å
• b: 33.3828 ± 0.0016 Å
• c: 7.3003 ± 0.0004 Å
• α: 90°
• β: 118.642 ± 0.004°
• γ: 90°
• Cell volume: 2451.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No