Information card for entry 2203887

Structure parameters

• Chemical name: N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
• Formula: C13 H7 Cl2 F3 N4 O
• Calculated formula: C13 H7 Cl2 F3 N4 O
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NC(=O)C)C#N
• Title of publication: <i>N</i>-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}acetamide
• Authors of publication: Yang, Zhiping; Zhong, Ping; Guo, Shengrong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1277 - o1278
• a: 18.8282 ± 0.0006 Å
• b: 8.6541 ± 0.0003 Å
• c: 19.0766 ± 0.0006 Å
• α: 90°
• β: 95.583 ± 0.001°
• γ: 90°
• Cell volume: 3093.62 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes