Information card for entry 4519080

Structure parameters

• Formula: C18 H33 B F4 N2 O2
• Calculated formula: C18 H33 B F4 N2 O2
• SMILES: O=C(OCCCCCCCCCCC)CCn1cc[n+](c1)C.[B](F)(F)(F)[F-]
• Title of publication: Ester-Containing Imidazolium-Type Ionic Liquid Crystals Derived from Bio-based Fatty Alcohols
• Authors of publication: del Río, Enrique; Vidil, Thomas; Gati, Wafa; Grau, Étienne; Taton, Daniel; Cramail, Henri
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2021
• Journal volume: 9
• Journal issue: 37
• Pages of publication: 12687 - 12698
• a: 17.223 ± 0.004 Å
• b: 8.252 ± 0.002 Å
• c: 15.149 ± 0.004 Å
• α: 90°
• β: 99.137 ± 0.004°
• γ: 90°
• Cell volume: 2125.7 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No