Information card for entry 2212993

Structure parameters

• Common name: Trifluoperazinium dipicrate
• Chemical name: 1-methyl-4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazine- 1,4-diium bis(2,4,6-trinitrophenolate)
• Formula: C33 H30 F3 N9 O14 S
• Calculated formula: C33 H30 F3 N9 O14 S
• SMILES: S1c2c(N(CCC[NH+]3CC[NH+](CC3)C)c3c1cccc3)cc(cc2)C(F)(F)F.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Trifluoperazinium dipicrate
• Authors of publication: Yathirajan, H. S.; Ashok, M. A.; Narayana Achar, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1693 - o1695
• a: 8.1472 ± 0.0007 Å
• b: 12.5927 ± 0.0012 Å
• c: 19.6752 ± 0.0018 Å
• α: 73.782 ± 0.007°
• β: 78.833 ± 0.007°
• γ: 73.959 ± 0.007°
• Cell volume: 1847.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes