Information card for entry 2234206

Structure parameters

• Chemical name: 2-Chloro-N-[3-cyano-1-(3,4-dichlorophenyl)-1<i>H</i>-pyrazol-5-yl]acetamide
• Formula: C12 H7 Cl3 N4 O
• Calculated formula: C12 H7 Cl3 N4 O
• SMILES: O=C(Nc1n(nc(c1)C#N)c1cc(Cl)c(Cl)cc1)CCl
• Title of publication: 2-Chloro-<i>N</i>-[3-cyano-1-(3,4-dichlorophenyl)-1<i>H</i>-pyrazol-5-yl]acetamide
• Authors of publication: Li, Ming; Zhu, Jing; Wei, Hong-xia; Wang, Jian-qiang; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1150
• a: 4.628 ± 0.0009 Å
• b: 17.245 ± 0.003 Å
• c: 17.468 ± 0.004 Å
• α: 90°
• β: 94.04 ± 0.03°
• γ: 90°
• Cell volume: 1390.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes