Information card for entry 7119059

Structure parameters

• Formula: C30 H27.5 F6 N2.5 O6 S2
• Calculated formula: C30 H27.5 F6 N2.5 O6 S2
• SMILES: c1c(cc[n+]2CCc3c(c(c4CC[n+]5ccc6ccccc6c5c4c3c12)C)C)C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].N#CC
• Title of publication: Intense chirality induction in nitrile solvents by a helquat dye monitored by near resonance Raman scattering
• Authors of publication: Jaroslav Sebestik; Filip Teply; Ivana Cisarova; Jan Vavra; Dusan Koval; Petr Bour
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6257
• a: 11.6454 ± 0.0007 Å
• b: 12.5993 ± 0.0006 Å
• c: 21.7275 ± 0.0014 Å
• α: 90°
• β: 104.608 ± 0.002°
• γ: 90°
• Cell volume: 3084.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No