Information card for entry 7226898

Structure parameters

• Formula: C22 H18 F6 N2 O8 S2
• Calculated formula: C22 H18 F6 N2 O8 S2
• SMILES: S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.O1COc2c1cc1c(c2)CC[n+]2c1cc1c(c2)c(OC)c(OC)cc1
• Title of publication: A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.
• Authors of publication: Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 29999 - 30008
• a: 7.9779 ± 0.0004 Å
• b: 14.2778 ± 0.0007 Å
• c: 21.8106 ± 0.0011 Å
• α: 86.203 ± 0.002°
• β: 80.015 ± 0.002°
• γ: 89.901 ± 0.002°
• Cell volume: 2441.3 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.116
• 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