Information card for entry 2209441

Structure parameters

• Chemical name: 5-(3-Bromobenzylideneamino)-4-chloro-1-[2,6-dichloro-4- (trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
• Formula: C18 H7 Br Cl3 F3 N4
• Calculated formula: C18 H7 Br Cl3 F3 N4
• SMILES: Brc1cc(/C=N/c2n(nc(c2Cl)C#N)c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1
• Title of publication: 5-(3-Bromobenzylideneamino)-4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Li, Shu-Yan; Zhong, Ping; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2832 - o2833
• a: 7.8683 ± 0.0008 Å
• b: 11.5269 ± 0.0012 Å
• c: 11.8954 ± 0.0012 Å
• α: 92.974 ± 0.002°
• β: 107.609 ± 0.002°
• γ: 98.142 ± 0.002°
• Cell volume: 1012.82 ± 0.18 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: 0.0872
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes