Information card for entry 2210619

Structure parameters

• Chemical name: 4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]- 1H-pyrazole-3-carbonitrile
• Formula: C16 H6 Br Cl2 F3 N4 O
• Calculated formula: C16 H6 Br Cl2 F3 N4 O
• SMILES: Brc1c(n(nc1C#N)c1c(Cl)cc(C(F)(F)F)cc1Cl)/N=C/c1occc1
• Title of publication: 4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Li, Shu-Yan; Zhong, Ping; Hu, Mao-Lin; Li, Jin-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4499 - o4500
• a: 9.561 ± 0.002 Å
• b: 22.927 ± 0.005 Å
• c: 8.4322 ± 0.0019 Å
• α: 90°
• β: 96.22 ± 0.004°
• γ: 90°
• Cell volume: 1837.5 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes