Information card for entry 1543069

Structure parameters

• Formula: C27 H29 Cl N2 O3
• Calculated formula: C27 H29 Cl N2 O3
• SMILES: [Cl-].Oc1ccc2n(CCC)c3cccc(OC)c3c3c2c1[n+](CCC)c1c3c(OC)ccc1
• 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: 7.9972 ± 0.0004 Å
• b: 20.6791 ± 0.0007 Å
• c: 13.5143 ± 0.0004 Å
• α: 90°
• β: 90.901 ± 0.003°
• γ: 90°
• Cell volume: 2234.65 ± 0.15 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No