Information card for entry 2020745

Structure parameters

• Chemical name: 4-[(2,2,3,3-Tetrafluoropropoxy)methyl]pyridinium chloride
• Formula: C9 H10 Cl F4 N O
• Calculated formula: C9 H10 Cl F4 N O
• SMILES: [Cl-].FC(F)(COCc1cc[nH+]cc1)C(F)F
• Title of publication: Weak hydrogen bonding and fluorous interactions in the chloride and bromide salts of 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium
• Authors of publication: Lu, Norman; Wei, Rong-Jyun; Lin, Kwan-Yu; Alagesan, Mani; Wen, Yuh-Sheng; Liu, Ling-Kang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• a: 4.7874 ± 0.0004 Å
• b: 8.2086 ± 0.0006 Å
• c: 27.2894 ± 0.0018 Å
• α: 90°
• β: 92.803 ± 0.004°
• γ: 90°
• Cell volume: 1071.13 ± 0.14 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0401
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes