Information card for entry 2311898

Structure parameters

• Chemical name: 4-[(3-Chloro-2,2,3,3-tetrafluoropropoxy)methyl]pyridinium iodide
• Formula: C9 H9 Cl F4 I N O
• Calculated formula: C9 H9 Cl F4 I N O
• SMILES: [I-].ClC(F)(F)C(F)(F)COCc1cc[nH+]cc1
• Title of publication: Weak hydrogen and halogen bonding in 4-[(2,2-difluoroethoxy)methyl]pyridinium iodide and 4-[(3-chloro-2,2,3,3-tetrafluoropropoxy)methyl]pyridinium iodide.
• Authors of publication: Lu, Norman; Wei, Rong Jyun; Chiang, Hsing Fang; Thrasher, Joseph S.; Wen, Yuh Sheng; Liu, Ling Kang
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 9
• Pages of publication: 682 - 687
• a: 5.3299 ± 0.0002 Å
• b: 27.5016 ± 0.0007 Å
• c: 8.3227 ± 0.0002 Å
• α: 90°
• β: 91.813 ± 0.002°
• γ: 90°
• Cell volume: 1219.34 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No