Information card for entry 1565972

Structure parameters

• Formula: C20 H13 B Br N
• Calculated formula: C20 H13 B Br N
• SMILES: BrB1Nc2ccc3c(cccc3)c2c2c3c(ccc12)cccc3
• Title of publication: Enhanced N-directed electrophilic C–H borylation generates BN–[5]- and [6]helicenes with improved photophysical properties
• Authors of publication: Yuan, Kang; Volland, Daniel; Kirschner, Sven; Uzelac, Marina; Nichol, Gary S.; Nowak-Król, Agnieszka; Ingleson, Michael J.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1136 - 1145
• a: 22.958 ± 0.0007 Å
• b: 9.4271 ± 0.0003 Å
• c: 7.0146 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1518.15 ± 0.09 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No