Information card for entry 1543067

Structure parameters

• Formula: C27 H30 B F4 N3 O2
• Calculated formula: C27 H30 B F4 N3 O2
• SMILES: [B](F)(F)(F)[F-].O(C)c1c2c3c4c(n(c2ccc1)CCC)ccc(N)c4[n+](CCC)c1cccc(OC)c31
• 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: 7.8922 ± 0.0004 Å
• b: 12.0779 ± 0.0007 Å
• c: 13.8862 ± 0.0007 Å
• α: 67.02 ± 0.005°
• β: 84.303 ± 0.004°
• γ: 85.759 ± 0.004°
• Cell volume: 1211.69 ± 0.12 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 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: 0.0566
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No