Information card for entry 2022816

Structure parameters

• Common name: Trihexyphenidylium 4-nitrobenzoate
• Chemical name: 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 4-nitrobenzoate
• Formula: C27 H36 N2 O5
• Calculated formula: C27 H36 N2 O5
• 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: 6.2568 ± 0.0005 Å
• b: 11.7542 ± 0.0014 Å
• c: 16.9162 ± 0.0019 Å
• α: 85.329 ± 0.003°
• β: 79.534 ± 0.004°
• γ: 87.785 ± 0.003°
• Cell volume: 1219 ± 0.2 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes