Information card for entry 2023405

Structure parameters

• Chemical name: 1-[1-(2,3,4,5,6-Pentafluorophenyl)-2-phenylethyl]piperidin-1-ium chloride
• Formula: C19 H19 Cl F5 N
• Calculated formula: C19 H19 Cl F5 N
• SMILES: [Cl-].Fc1c(C([NH+]2CCCCC2)Cc2ccccc2)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and crystal structures of five fluorinated diphenidine derivatives.
• Authors of publication: Mewis, Ryan E.; Hulme, Matthew C.; Marron, Jack; Langley, Stuart K.; Sutcliffe, Oliver B.; Benjamin, Sophie L.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 229 - 234
• a: 9.3155 ± 0.0005 Å
• b: 22.2529 ± 0.0013 Å
• c: 8.2699 ± 0.0003 Å
• α: 90°
• β: 90.165 ± 0.005°
• γ: 90°
• Cell volume: 1714.32 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No