Information card for entry 2204675

Structure parameters

• Chemical name: N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}benzamide
• Formula: C18 H9 Cl2 F3 N4 O
• Calculated formula: C18 H9 Cl2 F3 N4 O
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NC(=O)c1ccccc1)C#N
• Title of publication: <i>N</i>-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}benzamide
• Authors of publication: Zhong, Ping; Yang, Zhiping; Li, Shuyan; Tang, Riyuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2395 - o2396
• a: 8.4613 ± 0.0011 Å
• b: 9.8923 ± 0.0013 Å
• c: 11.4305 ± 0.0015 Å
• α: 91.463 ± 0.002°
• β: 96.002 ± 0.002°
• γ: 101.119 ± 0.002°
• Cell volume: 932.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes