Information card for entry 4038742

Structure parameters

• Formula: C29 H26 B Br F4 N2
• Calculated formula: C29 H26 B Br F4 N2
• SMILES: Brc1ccc2c3c4c5c([n+](CCC)c6cccc(n(c3ccc2c1)CCC)c46)cccc5.[B](F)(F)(F)[F-]
• Title of publication: Synthesis, Resolution, Configurational Stability, and Properties of Cationic Functionalized [5]Helicenes.
• Authors of publication: Marinova, Maya; Pascal, Simon; Guénée, Laure; Besnard, Céline; Shivachev, Boris; Kostova, Kalina; Villani, Claudio; Franzini, Roberta; Dimitrov, Vladimir; Lacour, Jérôme
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 18
• Pages of publication: 11908 - 11923
• a: 12.7765 ± 0.0003 Å
• b: 16.0668 ± 0.0006 Å
• c: 17.3836 ± 0.0007 Å
• α: 77.279 ± 0.004°
• β: 80.071 ± 0.003°
• γ: 80.432 ± 0.003°
• Cell volume: 3398.1 ± 0.2 ų
• Cell temperature: 179.95 ± 0.1 K
• Ambient diffraction temperature: 179.95 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No