Information card for entry 2212990

Structure parameters

• Common name: Ethopropazinium picrate
• Chemical name: 10-[2-(diethylamino)propyl]phenothiazinium 2,4,6-trinitrophenolate
• Formula: C25 H27 N5 O7 S
• Calculated formula: C25 H27 N5 O7 S
• SMILES: S1c2c(N(CC([NH+](CC)CC)C)c3c1cccc3)cccc2.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Ethopropazinium picrate
• 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: o1792 - o1794
• a: 36.876 ± 0.003 Å
• b: 8.4622 ± 0.0004 Å
• c: 16.5727 ± 0.0011 Å
• α: 90°
• β: 104.163 ± 0.006°
• γ: 90°
• Cell volume: 5014.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0879
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes