Information card for entry 2205578

Structure parameters

• Chemical name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylene]imino- 1H-pyrazole-3-enitrile
• Formula: C19 H11 Cl2 F3 N4 O
• Calculated formula: C19 H11 Cl2 F3 N4 O
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1/N=C/c1ccc(OC)cc1)C#N
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methyleneimino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Zhang, Xiaohong; Yang, Zhiping; Zhong, Ping; Hu, Maolin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o908 - o909
• a: 6.7145 ± 0.0012 Å
• b: 10.931 ± 0.002 Å
• c: 13.616 ± 0.003 Å
• α: 77.464 ± 0.003°
• β: 83.116 ± 0.003°
• γ: 81.47 ± 0.003°
• Cell volume: 960.8 ± 0.3 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: 0.125
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes