Information card for entry 1543076

Structure parameters

• Formula: C27 H29 N5 O10
• Calculated formula: C27 H29 N5 O10
• SMILES: O=N(=O)c1ccc2[n+](c3c(c4c2c1n(c1cccc(OC)c41)CCC)c(OC)ccc3)CCC.O=N(=O)O.O=N(=O)[O-]
• 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: 11.8159 ± 0.0007 Å
• b: 14.3381 ± 0.0007 Å
• c: 17.9959 ± 0.0009 Å
• α: 78.648 ± 0.004°
• β: 84.294 ± 0.004°
• γ: 66.016 ± 0.005°
• Cell volume: 2730.4 ± 0.3 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No