Information card for entry 2205577

Structure parameters

• Chemical name: N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-4- nitrobenzamide ethanol solvate
• Formula: C20 H14 Cl2 F3 N5 O4
• Calculated formula: C20 H14 Cl2 F3 N5 O4
• SMILES: OCC.Clc1c(n2c(cc(n2)C#N)NC(=O)c2ccc(cc2)N(=O)=O)c(cc(c1)C(F)(F)F)Cl
• Title of publication: <i>N</i>-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}-4-nitrobenzamide ethanol solvate
• Authors of publication: Zhong, Ping; Yang, Zhiping; Shi, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o841 - o842
• a: 10.63 ± 0.019 Å
• b: 18 ± 0.03 Å
• c: 12.54 ± 0.02 Å
• α: 90°
• β: 108.75 ± 0.03°
• γ: 90°
• Cell volume: 2272 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes