Information card for entry 7155096

Structure parameters

• Formula: C30 H31 F3 N2 O7
• Calculated formula: C30 H31 F3 N2 O7
• Title of publication: Zwitterionic [4]helicene: a water-soluble and reversible pH-triggered ECD/CPL chiroptical switch in the UV and red spectral regions.
• Authors of publication: Pascal, Simon; Besnard, Céline; Zinna, Francesco; Di Bari, Lorenzo; Le Guennic, Boris; Jacquemin, Denis; Lacour, Jérôme
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 4590 - 4594
• a: 10.9257 ± 0.0005 Å
• b: 12.2016 ± 0.0004 Å
• c: 12.7292 ± 0.0004 Å
• α: 111.624 ± 0.003°
• β: 97.49 ± 0.003°
• γ: 110.94 ± 0.004°
• Cell volume: 1404.62 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No