Information card for entry 2023406

Structure parameters

• Chemical name: [1-(2,6-Difluorophenyl)-2-phenylethyl]dimethylazanium chloride
• Formula: C16 H18 Cl F2 N
• Calculated formula: C16 H18 Cl F2 N
• SMILES: C(C(c1c(cccc1F)F)[NH+](C)C)c1ccccc1.[Cl-]
• 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: 7.9474 ± 0.0003 Å
• b: 12.7652 ± 0.0005 Å
• c: 15.3998 ± 0.0007 Å
• α: 90°
• β: 99.368 ± 0.004°
• γ: 90°
• Cell volume: 1541.48 ± 0.11 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: 0.0513
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No