Information card for entry 2023408

Structure parameters

• Chemical name: [1-(2,6-Difluorophenyl)-2-phenylethyl](ethyl)azanium chloride dichloromethane hemisolvate
• Formula: C33 H38 Cl4 F4 N2
• Calculated formula: C33 H38 Cl4 F4 N2
• 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: 22.9963 ± 0.0014 Å
• b: 7.8729 ± 0.0005 Å
• c: 19.033 ± 0.001 Å
• α: 90°
• β: 92.13 ± 0.005°
• γ: 90°
• Cell volume: 3443.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No