Information card for entry 2020682

Structure parameters

• Chemical name: 4-[(2,2,2-Trifluoroethoxy)methyl]pyridinium chloride
• Formula: C8 H9 Cl F3 N O
• Calculated formula: C8 H9 Cl F3 N O
• SMILES: [Cl-].FC(F)(F)COCc1cc[nH+]cc1
• Title of publication: New fluorous ponytailed 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium halide salts
• Authors of publication: Lu, Norman; Alagesan, Mani; Ho, Chi-Liang; Wei, Rong-Jyun; Kung, Chih-Chieh; Chang, Jung-Shan; Wen, Yuh-Sheng; Liu, Ling-Kang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1007 - 1011
• a: 9.2236 ± 0.0003 Å
• b: 13.5704 ± 0.0005 Å
• c: 15.86 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1985.16 ± 0.12 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes