Information card for entry 1565974

Structure parameters

• Formula: C34 H30 B N
• Calculated formula: C34 H30 B N
• SMILES: N1B(c2c(c3c4c(ccc13)cccc4)c1c(cc2)C(c2c1cccc2)(C)C)c1c(cc(cc1C)C)C
• 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: 12.0461 ± 0.0006 Å
• b: 17.1985 ± 0.0005 Å
• c: 13.07 ± 0.0006 Å
• α: 90°
• β: 109.463 ± 0.005°
• γ: 90°
• Cell volume: 2553 ± 0.2 ų
• Cell temperature: 120.1 ± 0.4 K
• Ambient diffraction temperature: 120.1 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No