Information card for entry 2209331

Structure parameters

• Chemical name: 5-[(2-Benzylideneethylidene)amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 1H-pyrazole-3-carbonitrile
• Formula: C20 H11 Cl2 F3 N4
• Calculated formula: C20 H11 Cl2 F3 N4
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1/N=C/C=C/c1ccccc1)C#N
• Title of publication: 5-[(2-Benzylideneethylidene)amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Li, Shu-Yan; Zhong, Ping; Hu, Mao-Lin; Luo, Yi; Li, Jin-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2333 - o2334
• a: 7.708 ± 0.005 Å
• b: 9.503 ± 0.006 Å
• c: 14.016 ± 0.009 Å
• α: 86.064 ± 0.011°
• β: 84.31 ± 0.012°
• γ: 81.41 ± 0.012°
• Cell volume: 1008.6 ± 1.1 ų
• Cell temperature: 273 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes