Information card for entry 2214397

Structure parameters

• Chemical name: 4-Bromo-5-[(4-chlorobenzylidene)amino]-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: Brc1c(nn(c2c(Cl)cc(C(F)(F)F)cc2Cl)c1/N=C/c1ccc(Cl)cc1)C#N
• Title of publication: 4-Bromo-5-[(4-chlorobenzylidene)amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Yu, Xiao-Chun; Li, Shu-Yan; Zhong, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3098 - o3098
• a: 10.0338 ± 0.0007 Å
• b: 11.5819 ± 0.0008 Å
• c: 34.499 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4009.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes