Information card for entry 2216590

Structure parameters

• Chemical name: (E)-1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-\ [(dimethylamino)methyleneamino]-1H-pyrazole-4-carboxylic acid
• Formula: C14 H11 Cl2 F3 N4 O2
• Calculated formula: C14 H11 Cl2 F3 N4 O2
• SMILES: CN(/C=N/c1c(cnn1c1c(Cl)cc(cc1Cl)C(F)(F)F)C(=O)O)C
• Title of publication: (<i>E</i>)-1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(dimethylamino)methyleneamino]-1<i>H</i>-pyrazole-4-carboxylic acid
• Authors of publication: De-Ming Xie; Zhan Shu; Liang Shen; Zhe-Wu Ding; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4562 - o4562
• a: 16.4987 ± 0.0015 Å
• b: 17.5642 ± 0.0016 Å
• c: 11.8035 ± 0.0011 Å
• α: 90°
• β: 95.626 ± 0.002°
• γ: 90°
• Cell volume: 3404 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0926
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes