Information card for entry 4122591

Structure parameters

• Formula: C26 H16 O2
• Calculated formula: C26 H16 O2
• SMILES: Oc1ccc2c(c3c4c5c6c(cccc6)ccc5ccc4ccc3cc2)c1O
• Title of publication: Helicene quinones: redox-triggered chiroptical switching and chiral recognition of the semiquinone radical anion lithium salt by electron nuclear double resonance spectroscopy.
• Authors of publication: Schweinfurth, David; Zalibera, Michal; Kathan, Michael; Shen, Chengshuo; Mazzolini, Marcella; Trapp, Nils; Crassous, Jeanne; Gescheidt, Georg; Diederich, François
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 37
• Pages of publication: 13045 - 13052
• a: 9.8979 ± 0.0012 Å
• b: 16.1975 ± 0.0017 Å
• c: 21.268 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2329
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No