Information card for entry 2205298

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]- 5-[(4-dimethylaminobenzylidene)amino]-1H-pyrazole-3-carbonitrile
• Formula: C20 H14 Cl2 F3 N5
• Calculated formula: C20 H14 Cl2 F3 N5
• SMILES: Clc1c(n2nc(cc2/N=C/c2ccc(N(C)C)cc2)C#N)c(Cl)cc(c1)C(F)(F)F
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-dimethylaminobenzylidene)amino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Chen, Dimei; Yang, Zhiping; Zhong, Ping; Hu, Maolin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o702 - o703
• a: 6.5692 ± 0.0014 Å
• b: 12.365 ± 0.003 Å
• c: 13.878 ± 0.003 Å
• α: 67.312 ± 0.004°
• β: 80.447 ± 0.004°
• γ: 86.74 ± 0.004°
• Cell volume: 1025.6 ± 0.4 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: 0.0774
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes