Information card for entry 2020746

Structure parameters

• Chemical name: 4-[(2,2,3,3-Tetrafluoropropoxy)methyl]pyridinium bromide
• Formula: C9 H10 Br F4 N O
• Calculated formula: C9 H10 Br F4 N O
• SMILES: c1cc(cc[nH+]1)COCC(C(F)F)(F)F.[Br-]
• 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: 4.7977 ± 0.0003 Å
• b: 8.3123 ± 0.0006 Å
• c: 27.739 ± 0.002 Å
• α: 90°
• β: 92.646 ± 0.003°
• γ: 90°
• Cell volume: 1105.05 ± 0.13 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: 0.0269
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes