Information card for entry 2217770

Structure parameters

• Chemical name: 4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 5-(4-nitrobenzylideneamino)-1<i>H</i>-pyrazole-3-carbonitrile
• Formula: C18 H7 Br Cl2 F3 N5 O2
• Calculated formula: C18 H7 Br Cl2 F3 N5 O2
• SMILES: Brc1c(nn(c2c(Cl)cc(C(F)(F)F)cc2Cl)c1/N=C/c1ccc(N(=O)=O)cc1)C#N
• Title of publication: 4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4-nitrobenzylideneamino)-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Yang, Zhiping; Li, Shuyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o645
• a: 8.0925 ± 0.0007 Å
• b: 13.0406 ± 0.001 Å
• c: 19.7165 ± 0.0016 Å
• α: 90°
• β: 100.753 ± 0.002°
• γ: 90°
• Cell volume: 2044.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1095
• 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