Information card for entry 7208150

Structure parameters

• Formula: C19 H29 B F4 N2 O
• Calculated formula: C19 H29 B F4 N2 O
• SMILES: [nH]1[nH+]ccc1c1ccc(OCCCCCCCCCC)cc1.[B](F)(F)(F)[F-]
• 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: 6.162 ± 0.0006 Å
• b: 9.223 ± 0.0009 Å
• c: 19.067 ± 0.0019 Å
• α: 93.895 ± 0.002°
• β: 94.406 ± 0.002°
• γ: 104.332 ± 0.002°
• Cell volume: 1042.54 ± 0.18 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: 0.1172
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No