Information card for entry 4038740

Structure parameters

• Formula: C23 H12 B Br F4 O2
• Calculated formula: C23 H12 B Br F4 O2
• SMILES: Brc1ccc2c3c4c5c(Oc6c4cccc6)cccc5[o+]c3ccc2c1.[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: 8.406 ± 0.0005 Å
• b: 8.466 ± 0.0007 Å
• c: 14.6974 ± 0.001 Å
• α: 89.549 ± 0.006°
• β: 77.343 ± 0.005°
• γ: 66.477 ± 0.007°
• Cell volume: 932.01 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0527
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No