Information card for entry 2209241

Structure parameters

• Chemical name: 4-Chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4- methylbenzylideneamino)-1H-pyrazole3-carbonitrile
• Formula: C19 H10 Cl3 F3 N4
• Calculated formula: C19 H10 Cl3 F3 N4
• SMILES: Clc1c(n2nc(c(Cl)c2/N=C/c2ccc(cc2)C)C#N)c(Cl)cc(C(F)(F)F)c1
• Title of publication: 4-Chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4-methylbenzylideneamino)-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Li, Shu-Yan; Zhong, Ping; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2113 - o2114
• a: 17.678 ± 0.004 Å
• b: 10.262 ± 0.002 Å
• c: 11.477 ± 0.003 Å
• α: 90°
• β: 106.935 ± 0.004°
• γ: 90°
• Cell volume: 1991.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes