Information card for entry 2212992

Structure parameters

• Common name: Mepazinium picrate
• Chemical name: 1-methyl-3-(10H-phenothiazin-10-ylmethyl)piperidinium 2,4,6-trinitrophenolate
• Formula: C25 H25 N5 O7 S
• Calculated formula: C25 H25 N5 O7 S
• SMILES: S1c2c(N(CC3C[NH+](CCC3)C)c3c1cccc3)cccc2.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Mepazinium 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: o1691 - o1692
• a: 8.3584 ± 0.0009 Å
• b: 10.7782 ± 0.0009 Å
• c: 14.5062 ± 0.0013 Å
• α: 93.524 ± 0.007°
• β: 99.629 ± 0.008°
• γ: 102.419 ± 0.007°
• Cell volume: 1251.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes