Information card for entry 2231326

Structure parameters

• Chemical name: 1-(2-Hydroxyethyl)-4-{3-[(<i>E</i>)-2-(trifluoromethyl)-9<i>H</i>-thioxanthen- 9-ylidene]propyl}piperazine-1,4-diium bis(3-carboxyprop-2-enoate)
• Formula: C31 H33 F3 N2 O9 S
• Calculated formula: C31 H33 F3 N2 O9 S
• Title of publication: 1-(2-Hydroxyethyl)-4-{3-[(<i>E</i>)-2-(trifluoromethyl)-9<i>H</i>-thioxanthen-9-ylidene]propyl}piperazine-1,4-diium bis(3-carboxyprop-2-enoate)
• Authors of publication: Siddegowda, M. S.; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Ramesh, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2017 - o2018
• a: 6.4175 ± 0.0002 Å
• b: 9.6185 ± 0.0004 Å
• c: 25.5771 ± 0.001 Å
• α: 96.377 ± 0.004°
• β: 96.295 ± 0.003°
• γ: 92.774 ± 0.003°
• Cell volume: 1556.63 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes