Information card for entry 7208152

Structure parameters

• Formula: C11 H11 F3 N2 O4 S
• Calculated formula: C11 H11 F3 N2 O4 S
• SMILES: O=S(=O)(C(F)(F)F)[O-].[nH]1[nH+]ccc1c1ccc(cc1)OC
• Title of publication: Pyrazolium salts as a new class of ionic liquid crystals
• Authors of publication: Sánchez, Ignacio; Campo, José Antonio; Heras, José Vicente; Rosario Torres, M.; Cano, Mercedes
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 26
• Pages of publication: 13239
• a: 6.344 ± 0.004 Å
• b: 10.275 ± 0.006 Å
• c: 11.844 ± 0.007 Å
• α: 70.91 ± 0.01°
• β: 83.266 ± 0.012°
• γ: 89.319 ± 0.012°
• Cell volume: 724.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1514
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No