Information card for entry 2205385

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-methylbenzylidene)amino]- 1H-pyrazole-3-carbonitrile
• Formula: C19 H11 Cl2 F3 N4
• Calculated formula: C19 H11 Cl2 F3 N4
• SMILES: Clc1c(n2nc(cc2/N=C/c2ccc(C)cc2)C#N)c(Cl)cc(c1)C(F)(F)F
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-methylbenzylidene)amino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Zhong, Ping; Yang, Zhiping; Shi, Qian; Li, Shuyan; Tang, Riyuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o559 - o560
• a: 8.3045 ± 0.0007 Å
• b: 10.5134 ± 0.001 Å
• c: 11.8019 ± 0.0011 Å
• α: 76.106 ± 0.001°
• β: 87.116 ± 0.002°
• γ: 72.072 ± 0.002°
• Cell volume: 951.38 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes