Information card for entry 2022818

Structure parameters

• Common name: Trihexyphenidylium 4-bromobenzoate
• Chemical name: 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 4-bromobenzoate
• Formula: C27 H36 Br N O3
• Calculated formula: C27 H36 Br N O3
• Title of publication: Crystal structures of four organic salts of trihexyphenidyl at 90 K
• Authors of publication: Vinaya,; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 8
• a: 6.2422 ± 0.0004 Å
• b: 17.8126 ± 0.0014 Å
• c: 21.9938 ± 0.0019 Å
• α: 90°
• β: 97.345 ± 0.003°
• γ: 90°
• Cell volume: 2425.4 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes