Information card for entry 2231318

Structure parameters

• Chemical name: 1-(2-Hydroxyethyl)-4-[3-(2-trifluoromethyl-9<i>H</i>-thioxanthen-9- ylidene)propyl]piperazine-1,4-diium dichloride
• Formula: C23 H27 Cl2 F3 N2 O S
• Calculated formula: C23 H27 Cl2 F3 N2 O S
• Title of publication: 1-(2-Hydroxyethyl)-4-[3-(2-trifluoromethyl-9<i>H</i>-thioxanthen-9-ylidene)propyl]piperazine-1,4-diium dichloride: the dihydrochloride salt of flupentixol
• Authors of publication: Siddegowda, M. S.; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2079 - o2080
• a: 34.175 ± 0.0017 Å
• b: 7.1613 ± 0.0003 Å
• c: 22.6351 ± 0.0011 Å
• α: 90°
• β: 115.307 ± 0.006°
• γ: 90°
• Cell volume: 5008 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes