Information card for entry 1543071

Structure parameters

• Formula: C31 H36 B F4 N3 O3
• Calculated formula: C31 H36 B F4 N3 O3
• SMILES: [B](F)(F)(F)[F-].O(c1c2c3c4c([n+](c5c(ccc(n(c2ccc1)CCC)c35)C(=O)NCCC)CCC)cccc4OC)C
• Title of publication: Functionalized cationic [4]helicenes with unique tuning of absorption, fluorescence and chiroptical properties up to the far-red range
• Authors of publication: Delgado, I. Hernández; Pascal, S.; Wallabregue, A.; Duwald, R.; Besnard, C.; Guénée, L.; Nançoz, C.; Vauthey, E.; Tovar, R. C.; Lunkley, J. L.; Muller, G.; Lacour, J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4685
• a: 8.8012 ± 0.0003 Å
• b: 13.0835 ± 0.0004 Å
• c: 14.2973 ± 0.0004 Å
• α: 108.555 ± 0.003°
• β: 106.512 ± 0.003°
• γ: 97.631 ± 0.003°
• Cell volume: 1450.56 ± 0.09 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: 0.048
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No