Information card for entry 1543074

Structure parameters

• Formula: C28 H31 B F4 N2 O3
• Calculated formula: C28 H31 B F4 N2 O3
• SMILES: [B](F)(F)(F)[F-].O(C)c1cccc2[n+](CCC)c3c4c(n(CCC)c5cccc(OC)c5c4c12)c(OC)cc3
• 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: 7.8446 ± 0.0004 Å
• b: 12.7594 ± 0.0007 Å
• c: 13.7549 ± 0.0008 Å
• α: 69.935 ± 0.005°
• β: 78.524 ± 0.005°
• γ: 82.802 ± 0.005°
• Cell volume: 1264.91 ± 0.13 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: 0.0615
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No