Information card for entry 2217833

Structure parameters

• Chemical name: 4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4- methoxybenzylideneamino)-1H-pyrazole-3-carbonitrile
• Formula: C19 H10 Br Cl2 F3 N4 O
• Calculated formula: C19 H10 Br Cl2 F3 N4 O
• SMILES: Brc1c(nn(c1/N=C/c1ccc(OC)cc1)c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N
• Title of publication: 4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4-methoxybenzylideneamino)-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Zhu, Guohui; Li, Shuyan; Yang, Zhiping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o646
• a: 10.215 ± 0.007 Å
• b: 13.407 ± 0.009 Å
• c: 15.108 ± 0.011 Å
• α: 90°
• β: 94.634 ± 0.013°
• γ: 90°
• Cell volume: 2062 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes