Information card for entry 2020793

Structure parameters

• Common name: 3-[(2,2,3,3,3-Pentafluoropropoxy)methyl]pyridinium saccharinate
• Chemical name: 3-[(2,2,3,3,3-Pentafluoropropoxy)methyl]pyridinium 1,1-dioxo-1λ^6^,2-benzothiazol-3-olate
• Formula: C16 H13 F5 N2 O4 S
• Calculated formula: C16 H13 F5 N2 O4 S
• SMILES: S1(=O)([O-])=NC(=O)c2ccccc12.FC(F)(COCc1ccc[nH+]c1)C(F)(F)F
• Title of publication: Molecular structures of 3-[(2,2,3,3-tetrafluoropropoxy)methyl]- and 3-[(2,2,3,3,3-pentafluoropropoxy)methyl]pyridinium saccharinates
• Authors of publication: Lu, Norman; Chiang, Hsing-Fang; Wei, Rong-Jyun; Wen, Yuh-Sheng; Liu, Ling-Kang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• a: 21.6747 ± 0.0006 Å
• b: 21.6747 ± 0.0006 Å
• c: 7.285 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3422.44 ± 0.19 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes