Information card for entry 2212995

Structure parameters

• Common name: Chlorpromazinium picrate
• Chemical name: N-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropanaminium 2,4,6-trinitrophenolate
• Formula: C23 H22 Cl N5 O7 S
• Calculated formula: C23 H22 Cl N5 O7 S
• SMILES: S1c2c(N(CCC[NH+](C)C)c3c1cccc3)cc(Cl)cc2.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Chlorpromazinium 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: o1795 - o1797
• a: 12.3355 ± 0.0014 Å
• b: 14.6631 ± 0.0019 Å
• c: 15.534 ± 0.0019 Å
• α: 108.758 ± 0.01°
• β: 104.675 ± 0.01°
• γ: 100.922 ± 0.009°
• Cell volume: 2458.5 ± 0.6 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: 0.1773
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2352
• Weighted residual factors for all reflections included in the refinement: 0.2831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes