Information card for entry 2239022

Structure parameters

• Common name: Flupentixol tartrate
• Chemical name: 1-(2-Hydroxyethyl)-4-{3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate
• Formula: C27 H31 F3 N2 O7 S
• Calculated formula: C27 H31 F3 N2 O7 S
• Title of publication: Flupentixol tartrate
• Authors of publication: Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H.S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o206 - o207
• a: 9.9239 ± 0.0003 Å
• b: 9.1968 ± 0.0003 Å
• c: 30.0099 ± 0.0008 Å
• α: 90°
• β: 96.617 ± 0.003°
• γ: 90°
• Cell volume: 2720.7 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes