Information card for entry 2022746

Structure parameters

• Common name: Amitriptynolium thiophene-2-carboxylate monohydrate
• Chemical name: (3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium thiophene-2-carboxylate monohydrate
• Formula: C25 H31 N O4 S
• Calculated formula: C25 H31 N O4 S
• Title of publication: Syntheses, crystal structures and Hirshfeld surface analyses of four mol-ecular salts of amitriptynol.
• Authors of publication: Vinaya, ?; Anil Kumar, Haleyur G.; Mohan Kumar, Thaluru M.; Lakshmana, Beliyaiah; 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: Pt 5
• Pages of publication: 451 - 457
• a: 6.1659 ± 0.0005 Å
• b: 13.1299 ± 0.0012 Å
• c: 27.698 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2242.4 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes