Information card for entry 4135073

Structure parameters

• Formula: C19 H15 Br2 N
• Calculated formula: C19 H15 Br2 N
• SMILES: Brc1c(c2c(N)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: 7.4924 ± 0.0009 Å
• b: 9.6174 ± 0.0012 Å
• c: 11.9767 ± 0.0016 Å
• α: 95.305 ± 0.011°
• β: 101.49 ± 0.01°
• γ: 103.923 ± 0.01°
• Cell volume: 811.88 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.382
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No