Information card for entry 2214094

Structure parameters

• Common name: Dioxopromethazinium picrate
• Chemical name: [1-(9,9-dioxo-10H-phenothiazin-10-yl)-2-propyl]dimethylammonium 2,4,6-trinitrophenolate
• Formula: C23 H23 N5 O9 S
• Calculated formula: C23 H23 N5 O9 S
• SMILES: c12ccccc1N(c1ccccc1S2(=O)=O)CC(C)[NH+](C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Dioxopromethazinium picrate
• Authors of publication: Harrison, William T. A.; Ashok, M. A.; Yathirajan, H. S.; Narayana Achar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3277 - o3277
• a: 11.126 ± 0.0007 Å
• b: 17.6054 ± 0.001 Å
• c: 20.2297 ± 0.0012 Å
• α: 108.302 ± 0.001°
• β: 90.751 ± 0.001°
• γ: 95.536 ± 0.001°
• Cell volume: 3740.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes